3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

C27H42O — CID 134887073

IUPAC3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C\C2=CCCC3C2CCC3C(C)/C=C/C(C)C(C)C)CC(O)CC1
InChIInChI=1S/C27H42O/c1-18(2)19(3)9-10-21(5)25-15-16-26-22(7-6-8-27(25)26)12-13-23-17-24(28)14-11-20(23)4/h7,9-10,12-13,18-19,21,24-28H,6,8,11,14-17H2,1-5H3/b10-9+,13-12-
InChIKeyNLBFHJHEZILLCY-FWIFIWDMSA-N
MW382.63 g/mol
LogP7.25
Rot. Bonds6

About 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (PubChem CID 134887073) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
PubChem CID134887073
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C\C2=CCCC3C2CCC3C(C)/C=C/C(C)C(C)C)CC(O)CC1
InChIInChI=1S/C27H42O/c1-18(2)19(3)9-10-21(5)25-15-16-26-22(7-6-8-27(25)26)12-13-23-17-24(28)14-11-20(23)4/h7,9-10,12-13,18-19,21,24-28H,6,8,11,14-17H2,1-5H3/b10-9+,13-12-
InChIKeyNLBFHJHEZILLCY-FWIFIWDMSA-N
XLogP7.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol with MolForge

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Related Compounds

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(5E,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3beta-OL
CID 6536972
Davitin
CID 5353610
Dihydrotachysterol
CID 5311071
Npc67059
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Pharmakon1600-01500276
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Npc178317
CID 5315257
Npc78738
CID 66577029
(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5751
(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 24112890
Npc146946
CID 58855793

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The IUPAC name of 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (CID 134887073) is 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.
What is the SMILES notation for 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The canonical SMILES for 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is CC1=C(/C=C\C2=CCCC3C2CCC3C(C)/C=C/C(C)C(C)C)CC(O)CC1.
What is the InChIKey of 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
The InChIKey is NLBFHJHEZILLCY-FWIFIWDMSA-N. The full InChI is InChI=1S/C27H42O/c1-18(2)19(3)9-10-21(5)25-15-16-26-22(7-6-8-27(25)26)12-13-23-17-24(28)14-11-20(23)4/h7,9-10,12-13,18-19,21,24-28H,6,8,11,14-17H2,1-5H3/b10-9+,13-12-.
What are the key properties of 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?
3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol has a molecular weight of 382.63 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 134887073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).