6549
DSViewer 3D 0
29 28 0 0 0 0 0 0 0 0999 V2000
2.0965 -1.0240 -0.8179 O 0 0 0 0 0 0 0 0 0 1
2.3943 -0.1293 0.2539 C 0 0 3 0 0 0 0 0 0 2
3.7766 0.5258 0.0380 C 0 0 0 0 0 0 0 0 0 3
4.8760 -0.5491 -0.0326 C 0 0 0 0 0 0 0 0 0 4
2.3838 -0.9388 1.5651 C 0 0 0 0 0 0 0 0 0 5
1.3178 0.9231 0.3196 C 0 0 0 0 0 0 0 0 0 6
6.2100 0.1326 -0.1669 C 0 0 0 0 0 0 0 0 0 7
7.3420 -0.5685 -0.1936 C 0 0 0 0 0 0 0 0 0 8
8.6563 0.1472 -0.3172 C 0 0 0 0 0 0 0 0 0 9
7.3164 -2.0702 -0.0938 C 0 0 0 0 0 0 0 0 0 10
1.6094 2.2063 0.1109 C 0 0 0 0 0 0 0 0 0 11
3.7649 1.0889 -0.8952 H 0 0 0 0 0 0 0 0 0 12
3.9873 1.2006 0.8675 H 0 0 0 0 0 0 0 0 0 13
4.8610 -1.1491 0.8773 H 0 0 0 0 0 0 0 0 0 14
4.7047 -1.1925 -0.8956 H 0 0 0 0 0 0 0 0 0 15
2.6089 -0.2783 2.4023 H 0 0 0 0 0 0 0 0 0 16
3.1352 -1.7267 1.5123 H 0 0 0 0 0 0 0 0 0 17
1.3997 -1.3849 1.7094 H 0 0 0 0 0 0 0 0 0 18
0.2908 0.6318 0.5399 H 0 0 0 0 0 0 0 0 0 19
6.2510 1.2191 -0.2437 H 0 0 0 0 0 0 0 0 0 20
1.2089 -1.4357 -0.6627 H 0 0 0 0 0 0 0 0 0 21
8.3354 -2.4549 -0.1339 H 0 0 0 0 0 0 0 0 0 22
6.7409 -2.4802 -0.9237 H 0 0 0 0 0 0 0 0 0 23
6.8544 -2.3644 0.8486 H 0 0 0 0 0 0 0 0 0 24
9.4677 -0.5806 -0.3227 H 0 0 0 0 0 0 0 0 0 25
8.7825 0.8248 0.5272 H 0 0 0 0 0 0 0 0 0 26
8.6741 0.7174 -1.2460 H 0 0 0 0 0 0 0 0 0 27
2.6346 2.5033 -0.1098 H 0 0 0 0 0 0 0 0 0 28
0.8227 2.9591 0.1609 H 0 0 0 0 0 0 0 0 0 29
1 2 1 0 0 0
1 21 1 0 0 0
2 3 1 0 0 0
2 5 1 0 0 0
2 6 1 0 0 0
3 4 1 0 0 0
3 12 1 0 0 0
3 13 1 0 0 0
4 7 1 0 0 0
4 14 1 0 0 0
4 15 1 0 0 0
5 16 1 0 0 0
5 17 1 0 0 0
5 18 1 0 0 0
6 11 2 0 0 0
6 19 1 0 0 0
7 8 2 0 0 0
7 20 1 0 0 0
8 9 1 0 0 0
8 10 1 0 0 0
9 25 1 0 0 0
9 26 1 0 0 0
9 27 1 0 0 0
10 22 1 0 0 0
10 23 1 0 0 0
10 24 1 0 0 0
11 28 1 0 0 0
11 29 1 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6549
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
154
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1
> <PUBCHEM_CACTVS_HBOND_DONOR>
1
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAQAAEgAAIEAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethylocta-1,6-dien-3-ol
> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-3-octa-1,6-dienol
> <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-ol
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-ol
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethylocta-1,6-dien-3-ol
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
> <PUBCHEM_IUPAC_INCHIKEY>
CDOSHBSSFJOMGT-UHFFFAOYSA-N
> <PUBCHEM_XLOGP3_AA>
2.7
> <PUBCHEM_EXACT_MASS>
154.136
> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O
> <PUBCHEM_MOLECULAR_WEIGHT>
154.249
> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C=C)O)C
> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C=C)O)C
> <PUBCHEM_CACTVS_TPSA>
20.2
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.136
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_COORDINATE_TYPE>
1
5
255
> <PUBCHEM_BONDANNOTATIONS>
2 1 3
$$$$