1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one

C29H42O3 — CID 11441998

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

About 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one

1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one (PubChem CID 11441998) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one.

Molecular Properties

Compound Name1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one
PubChem CID11441998
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one
SMILESCC(CO)(CCCCCC(=O)CCCCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O3/c1-28(23-30,25-15-7-3-8-16-25)21-13-5-11-19-27(32)20-12-6-14-22-29(2,24-31)26-17-9-4-10-18-26/h3-4,7-10,15-18,30-31H,5-6,11-14,19-24H2,1-2H3
InChIKeyRONGASBWZLDFPU-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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Frequently Asked Questions

What is the IUPAC name of 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one?
The IUPAC name of 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one (CID 11441998) is 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one.
What is the SMILES notation for 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one?
The canonical SMILES for 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one is CC(CO)(CCCCCC(=O)CCCCCC(C)(CO)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one?
The InChIKey is RONGASBWZLDFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-28(23-30,25-15-7-3-8-16-25)21-13-5-11-19-27(32)20-12-6-14-22-29(2,24-31)26-17-9-4-10-18-26/h3-4,7-10,15-18,30-31H,5-6,11-14,19-24H2,1-2H3.
What are the key properties of 1,15-dihydroxy-2,14-dimethyl-2,14-diphenylpentadecan-8-one?
1,15-dihydroxy-2,14-dimethyl-2,14-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-2,14-dimethyl-2,14-diphenylpentadecan-8-one is sourced from PubChem (CID 11441998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).