6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol

C22H40O2 — CID 163192339

IUPAC6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol
SMILESCC1=CC=C(O)CC1(O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C22H40O2/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-17-22(24)18-21(23)16-15-20(22)3/h15-16,19,23-24H,4-14,17-18H2,1-3H3
InChIKeyWCOSYNAQNSDAEF-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.85
Rot. Bonds13

About 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol

6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol (PubChem CID 163192339) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol
PubChem CID163192339
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol
SMILESCC1=CC=C(O)CC1(O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C22H40O2/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-17-22(24)18-21(23)16-15-20(22)3/h15-16,19,23-24H,4-14,17-18H2,1-3H3
InChIKeyWCOSYNAQNSDAEF-UHFFFAOYSA-N
XLogP6.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol (CID 163192339) is 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol is CC1=CC=C(O)CC1(O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol?
The InChIKey is WCOSYNAQNSDAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-17-22(24)18-21(23)16-15-20(22)3/h15-16,19,23-24H,4-14,17-18H2,1-3H3.
What are the key properties of 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol?
6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol has a molecular weight of 336.56 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(13-methyltetradecyl)cyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 163192339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).