(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol

C20H32O — CID 10891538

IUPAC(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H32O/c1-8-20(7)13-11-17(14-18(20)15(2)3)16(4)10-9-12-19(5,6)21/h8-10,12,17-18,21H,1-2,11,13-14H2,3-7H3/b12-9+,16-10+/t17-,18+,20-/m0/s1
InChIKeyPGZCBHXBAUSEPY-VHSBKHBUSA-N
MW288.48 g/mol
LogP5.44
Rot. Bonds5

About (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol

(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol (PubChem CID 10891538) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol
PubChem CID10891538
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C20H32O/c1-8-20(7)13-11-17(14-18(20)15(2)3)16(4)10-9-12-19(5,6)21/h8-10,12,17-18,21H,1-2,11,13-14H2,3-7H3/b12-9+,16-10+/t17-,18+,20-/m0/s1
InChIKeyPGZCBHXBAUSEPY-VHSBKHBUSA-N
XLogP5.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

gyrosanol B
CID 46906458
(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol
CID 14828730
(3E,5E)-6-[(2S,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
CID 21669845
6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
CID 162956867
(3S,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-1,6-dien-3-ol
CID 14167394
(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
CID 53484200
(3R,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-1,6-dien-3-ol
CID 162982644
(3E,5E)-6-[(2R,4aS,8aR)-4a-methyl-8-methylene-decalin-2-yl]-2-methyl-hepta-3,5-dien-2-ol
CID 176468528
(3E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,6-dien-2-ol
CID 46848861
(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
CID 154708795
(2e,4e,6e,8e)-3,7-Dimethyl-9-(2,2,6-trimethylcyclohexyl) nona-2,4,6,8-tetraen-1-ol
CID 14131910
15-Dimethylretinol
CID 19693551

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol?
The IUPAC name of (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol (CID 10891538) is (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol.
What is the SMILES notation for (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol?
The canonical SMILES for (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol is C=C[C@@]1(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@@H]1C(=C)C.
What is the InChIKey of (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol?
The InChIKey is PGZCBHXBAUSEPY-VHSBKHBUSA-N. The full InChI is InChI=1S/C20H32O/c1-8-20(7)13-11-17(14-18(20)15(2)3)16(4)10-9-12-19(5,6)21/h8-10,12,17-18,21H,1-2,11,13-14H2,3-7H3/b12-9+,16-10+/t17-,18+,20-/m0/s1.
What are the key properties of (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol?
(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol has a molecular weight of 288.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol is sourced from PubChem (CID 10891538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).