1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one

C29H42O3 — CID 10455827

IUPAC1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one
SMILESCc1ccc(C(C)(CO)CCCCC(=O)CCCCC(C)(CO)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H42O3/c1-23-11-15-25(16-12-23)28(3,21-30)19-7-5-9-27(32)10-6-8-20-29(4,22-31)26-17-13-24(2)14-18-26/h11-18,30-31H,5-10,19-22H2,1-4H3
InChIKeyYUQSKIKOWNWRQV-UHFFFAOYSA-N
MW438.65 g/mol
LogP6.19
Rot. Bonds14

About 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one

1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one (PubChem CID 10455827) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one.

Molecular Properties

Compound Name1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one
PubChem CID10455827
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one
SMILESCc1ccc(C(C)(CO)CCCCC(=O)CCCCC(C)(CO)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H42O3/c1-23-11-15-25(16-12-23)28(3,21-30)19-7-5-9-27(32)10-6-8-20-29(4,22-31)26-17-13-24(2)14-18-26/h11-18,30-31H,5-10,19-22H2,1-4H3
InChIKeyYUQSKIKOWNWRQV-UHFFFAOYSA-N
XLogP6.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.19
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 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one?
The IUPAC name of 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one (CID 10455827) is 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one.
What is the SMILES notation for 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one?
The canonical SMILES for 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one is Cc1ccc(C(C)(CO)CCCCC(=O)CCCCC(C)(CO)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one?
The InChIKey is YUQSKIKOWNWRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-23-11-15-25(16-12-23)28(3,21-30)19-7-5-9-27(32)10-6-8-20-29(4,22-31)26-17-13-24(2)14-18-26/h11-18,30-31H,5-10,19-22H2,1-4H3.
What are the key properties of 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one?
1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one has a molecular weight of 438.65 g/mol, XLogP of 6.19, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-dihydroxy-2,12-dimethyl-2,12-bis(4-methylphenyl)tridecan-7-one is sourced from PubChem (CID 10455827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).