[2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol

C34H64O — CID 15381134

IUPAC[2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)CC(CO)=C(C)C1
InChIInChI=1S/C34H64O/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-28-31(3)34(30-35)29-33(32)27-25-23-21-19-17-15-13-11-9-7-5-2/h35H,4-30H2,1-3H3
InChIKeyOTCMZAZJVCILSR-UHFFFAOYSA-N
MW488.89 g/mol
LogP11.79
Rot. Bonds25

About [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol

[2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol (PubChem CID 15381134) has the molecular formula C34H64O and a molecular weight of 488.89 g/mol. Its IUPAC name is [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol.

Molecular Properties

Compound Name[2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol
PubChem CID15381134
Molecular FormulaC34H64O
Molecular Weight488.89 g/mol
Exact Mass488.50
IUPAC Name[2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)CC(CO)=C(C)C1
InChIInChI=1S/C34H64O/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-28-31(3)34(30-35)29-33(32)27-25-23-21-19-17-15-13-11-9-7-5-2/h35H,4-30H2,1-3H3
InChIKeyOTCMZAZJVCILSR-UHFFFAOYSA-N
XLogP11.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol?
The IUPAC name of [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol (CID 15381134) is [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol.
What is the SMILES notation for [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol?
The canonical SMILES for [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol is CCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)CC(CO)=C(C)C1.
What is the InChIKey of [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol?
The InChIKey is OTCMZAZJVCILSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-28-31(3)34(30-35)29-33(32)27-25-23-21-19-17-15-13-11-9-7-5-2/h35H,4-30H2,1-3H3.
What are the key properties of [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol?
[2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol has a molecular weight of 488.89 g/mol, XLogP of 11.79, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4,5-di(tridecyl)cyclohexa-1,4-dien-1-yl]methanol is sourced from PubChem (CID 15381134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).