[(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol

C25H42O — CID 162989808

IUPAC[(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol
SMILESC=C(CCC=C(C)C)[C@@H]1CC/C(C)=C/CC/C(C)=C\CC[C@H](CO)CC1
InChIInChI=1S/C25H42O/c1-20(2)9-6-13-23(5)25-17-15-22(4)11-7-10-21(3)12-8-14-24(19-26)16-18-25/h9,11-12,24-26H,5-8,10,13-19H2,1-4H3/b21-12-,22-11+/t24-,25+/m0/s1
InChIKeyDVHRFHOKROCIPF-WDHIMOPQSA-N
MW358.61 g/mol
LogP7.54
Rot. Bonds5

About [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol

[(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol (PubChem CID 162989808) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol
PubChem CID162989808
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name[(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol
SMILESC=C(CCC=C(C)C)[C@@H]1CC/C(C)=C/CC/C(C)=C\CC[C@H](CO)CC1
InChIInChI=1S/C25H42O/c1-20(2)9-6-13-23(5)25-17-15-22(4)11-7-10-21(3)12-8-14-24(19-26)16-18-25/h9,11-12,24-26H,5-8,10,13-19H2,1-4H3/b21-12-,22-11+/t24-,25+/m0/s1
InChIKeyDVHRFHOKROCIPF-WDHIMOPQSA-N
XLogP7.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-trien-1-yl]methanol
CID 162947061
(1S,5Z,9R)-6-methyl-9-(6-methylhepta-1,5-dien-2-yl)-2-methylidenecyclodec-5-en-1-ol
CID 162905191
2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,6-dien-1-ol
CID 529890
(2E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dien-1-ol
CID 158432615
1-methyl-4-prop-1-en-2-ylcyclohexene;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 167683772
2-[(1R,3E,7E,11Z)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-en-1-ol
CID 162979142
(8R)-1,5-dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclodeca-1,5-diene
CID 162972560
1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexene;1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene;(4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
CID 157469263
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
(1R,2E,6E,10E,14S)-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
CID 134774359
1,8-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)spiro[4.5]dec-8-ene
CID 74819495

Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol?
The IUPAC name of [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol (CID 162989808) is [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol.
What is the SMILES notation for [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol?
The canonical SMILES for [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol is C=C(CCC=C(C)C)[C@@H]1CC/C(C)=C/CC/C(C)=C\CC[C@H](CO)CC1.
What is the InChIKey of [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol?
The InChIKey is DVHRFHOKROCIPF-WDHIMOPQSA-N. The full InChI is InChI=1S/C25H42O/c1-20(2)9-6-13-23(5)25-17-15-22(4)11-7-10-21(3)12-8-14-24(19-26)16-18-25/h9,11-12,24-26H,5-8,10,13-19H2,1-4H3/b21-12-,22-11+/t24-,25+/m0/s1.
What are the key properties of [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol?
[(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol has a molecular weight of 358.61 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,8E,12S)-5,9-dimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-4,8-dien-1-yl]methanol is sourced from PubChem (CID 162989808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).