1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one

C35H54O3 — CID 10098263

IUPAC1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one
SMILESCC(C)Cc1ccc(C(C)(CO)CCCCC(=O)CCCCC(C)(CO)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C35H54O3/c1-27(2)23-29-13-17-31(18-14-29)34(5,25-36)21-9-7-11-33(38)12-8-10-22-35(6,26-37)32-19-15-30(16-20-32)24-28(3)4/h13-20,27-28,36-37H,7-12,21-26H2,1-6H3
InChIKeyHGJKCTNNEWONAW-UHFFFAOYSA-N
MW522.81 g/mol
LogP7.97
Rot. Bonds18

About 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one

1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one (PubChem CID 10098263) has the molecular formula C35H54O3 and a molecular weight of 522.81 g/mol. Its IUPAC name is 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one.

Molecular Properties

Compound Name1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one
PubChem CID10098263
Molecular FormulaC35H54O3
Molecular Weight522.81 g/mol
Exact Mass522.41
IUPAC Name1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one
SMILESCC(C)Cc1ccc(C(C)(CO)CCCCC(=O)CCCCC(C)(CO)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C35H54O3/c1-27(2)23-29-13-17-31(18-14-29)34(5,25-36)21-9-7-11-33(38)12-8-10-22-35(6,26-37)32-19-15-30(16-20-32)24-28(3)4/h13-20,27-28,36-37H,7-12,21-26H2,1-6H3
InChIKeyHGJKCTNNEWONAW-UHFFFAOYSA-N
XLogP7.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 57.97
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-(2-methylpropyl)phenyl]tridecan-7-one?
The IUPAC name of 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one (CID 10098263) is 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one.
What is the SMILES notation for 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one?
The canonical SMILES for 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one is CC(C)Cc1ccc(C(C)(CO)CCCCC(=O)CCCCC(C)(CO)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one?
The InChIKey is HGJKCTNNEWONAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O3/c1-27(2)23-29-13-17-31(18-14-29)34(5,25-36)21-9-7-11-33(38)12-8-10-22-35(6,26-37)32-19-15-30(16-20-32)24-28(3)4/h13-20,27-28,36-37H,7-12,21-26H2,1-6H3.
What are the key properties of 1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one?
1,13-dihydroxy-2,12-dimethyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecan-7-one has a molecular weight of 522.81 g/mol, XLogP of 7.97, 18 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-(2-methylpropyl)phenyl]tridecan-7-one is sourced from PubChem (CID 10098263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).