(1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol

C22H40O — CID 173288204

IUPAC(1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol
SMILESCC(C)CCC[C@H](C)CC[C@H](O)/C=C/C=C/C1(C)CCCCC1
InChIInChI=1S/C22H40O/c1-19(2)11-10-12-20(3)14-15-21(23)13-6-9-18-22(4)16-7-5-8-17-22/h6,9,13,18-21,23H,5,7-8,10-12,14-17H2,1-4H3/b13-6+,18-9+/t20-,21+/m0/s1
InChIKeyJKJOXQADRMKSSB-SHVQQJNDSA-N
MW320.56 g/mol
LogP6.67
Rot. Bonds10

About (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol

(1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol (PubChem CID 173288204) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol.

Molecular Properties

Compound Name(1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol
PubChem CID173288204
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name(1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol
SMILESCC(C)CCC[C@H](C)CC[C@H](O)/C=C/C=C/C1(C)CCCCC1
InChIInChI=1S/C22H40O/c1-19(2)11-10-12-20(3)14-15-21(23)13-6-9-18-22(4)16-7-5-8-17-22/h6,9,13,18-21,23H,5,7-8,10-12,14-17H2,1-4H3/b13-6+,18-9+/t20-,21+/m0/s1
InChIKeyJKJOXQADRMKSSB-SHVQQJNDSA-N
XLogP6.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol with MolForge

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Related Compounds

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1-(3,7-dimethyloctyl)-1-ethylcyclohexane
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2,7,11-trimethyldodecan-4-ol
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3,7,11,15-tetramethylhexadec-1-en-1-ol
CID 74375943
(E,7R,11R)-1-amino-3,7,11,15-tetramethylhexadec-2-en-1-ol
CID 174240836
1-(1-amino-5-methylhexyl)-N,N-dimethylcyclohexan-1-amine
CID 83160951
[(3S)-3,7-dimethyloctyl] 2-piperidin-1-ylacetate
CID 2255143
5-methyl-1-(2-methyloxan-2-yl)hexan-1-amine
CID 83161178
(5R,9R)-5,9,13-trimethyltetradecanoyl chloride
CID 118035354
1-(1-hydroxy-4-methylpentyl)cyclohexan-1-ol
CID 103451630

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol?
The IUPAC name of (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol (CID 173288204) is (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol.
What is the SMILES notation for (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol?
The canonical SMILES for (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol is CC(C)CCC[C@H](C)CC[C@H](O)/C=C/C=C/C1(C)CCCCC1.
What is the InChIKey of (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol?
The InChIKey is JKJOXQADRMKSSB-SHVQQJNDSA-N. The full InChI is InChI=1S/C22H40O/c1-19(2)11-10-12-20(3)14-15-21(23)13-6-9-18-22(4)16-7-5-8-17-22/h6,9,13,18-21,23H,5,7-8,10-12,14-17H2,1-4H3/b13-6+,18-9+/t20-,21+/m0/s1.
What are the key properties of (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol?
(1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol has a molecular weight of 320.56 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5S,8S)-8,12-dimethyl-1-(1-methylcyclohexyl)trideca-1,3-dien-5-ol is sourced from PubChem (CID 173288204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).