1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one

C29H42O3 — CID 23431379

IUPAC1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
SMILESCC(CCO)(CCCCC(=O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O3/c1-28(21-23-30,25-13-5-3-6-14-25)19-11-9-17-27(32)18-10-12-20-29(2,22-24-31)26-15-7-4-8-16-26/h3-8,13-16,30-31H,9-12,17-24H2,1-2H3
InChIKeyWQZFKRMMENMXFV-UHFFFAOYSA-N
MW438.65 g/mol
LogP6.36
Rot. Bonds16

About 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one

1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one (PubChem CID 23431379) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one.

Molecular Properties

Compound Name1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
PubChem CID23431379
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
SMILESCC(CCO)(CCCCC(=O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O3/c1-28(21-23-30,25-13-5-3-6-14-25)19-11-9-17-27(32)18-10-12-20-29(2,22-24-31)26-15-7-4-8-16-26/h3-8,13-16,30-31H,9-12,17-24H2,1-2H3
InChIKeyWQZFKRMMENMXFV-UHFFFAOYSA-N
XLogP6.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-phenylpentane-1,5-diol
CID 3019682
15-hydroxy-2,14-dimethyl-8-oxo-2,14-diphenylpentadecanoic acid;methane
CID 161045446
3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
CID 59660113
3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
2,2-diphenyltridecan-7-one
CID 91284823
4-methyl-4-phenylheptan-1-ol
CID 90978334
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
CID 142135678
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
CID 70661516

Frequently Asked Questions

What is the IUPAC name of 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one?
The IUPAC name of 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one (CID 23431379) is 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one.
What is the SMILES notation for 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one?
The canonical SMILES for 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one is CC(CCO)(CCCCC(=O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one?
The InChIKey is WQZFKRMMENMXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-28(21-23-30,25-13-5-3-6-14-25)19-11-9-17-27(32)18-10-12-20-29(2,22-24-31)26-15-7-4-8-16-26/h3-8,13-16,30-31H,9-12,17-24H2,1-2H3.
What are the key properties of 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one?
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one has a molecular weight of 438.65 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one is sourced from PubChem (CID 23431379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).