3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol

C29H44O3 — CID 59660113

IUPAC3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
SMILESCC(CCO)(CCCCC(O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H44O3/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/h3-8,13-16,27,30-32H,9-12,17-24H2,1-2H3
InChIKeyUBFQJLOLRVBRLK-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.15
Rot. Bonds16

About 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol

3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol (PubChem CID 59660113) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol.

Molecular Properties

Compound Name3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
PubChem CID59660113
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
SMILESCC(CCO)(CCCCC(O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H44O3/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/h3-8,13-16,27,30-32H,9-12,17-24H2,1-2H3
InChIKeyUBFQJLOLRVBRLK-UHFFFAOYSA-N
XLogP6.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
CID 70661516
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol
CID 58097515
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
4-methyl-4-phenylheptan-1-ol
CID 90978334
(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
CID 59660096
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
3,3,15,15-tetramethylheptadecane-1,9,17-triol
CID 59660187
[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid
CID 59660179

Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol?
The IUPAC name of 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol (CID 59660113) is 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol.
What is the SMILES notation for 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol?
The canonical SMILES for 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol is CC(CCO)(CCCCC(O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol?
The InChIKey is UBFQJLOLRVBRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/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/h3-8,13-16,27,30-32H,9-12,17-24H2,1-2H3.
What are the key properties of 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol?
3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol has a molecular weight of 440.67 g/mol, XLogP of 6.15, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol is sourced from PubChem (CID 59660113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).