2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid

C29H38O5 — CID 142135678

IUPAC2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
SMILESCc1ccccc1C(C)(CCCCC(=O)CCCCC(C)(C(=O)O)c1ccccc1C)C(=O)O
InChIInChI=1S/C29H38O5/c1-21-13-5-7-17-24(21)28(3,26(31)32)19-11-9-15-23(30)16-10-12-20-29(4,27(33)34)25-18-8-6-14-22(25)2/h5-8,13-14,17-18H,9-12,15-16,19-20H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyUPAGHPUAPRUUKL-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.38
Rot. Bonds14

About 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid

2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid (PubChem CID 142135678) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid.

Molecular Properties

Compound Name2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
PubChem CID142135678
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
SMILESCc1ccccc1C(C)(CCCCC(=O)CCCCC(C)(C(=O)O)c1ccccc1C)C(=O)O
InChIInChI=1S/C29H38O5/c1-21-13-5-7-17-24(21)28(3,26(31)32)19-11-9-15-23(30)16-10-12-20-29(4,27(33)34)25-18-8-6-14-22(25)2/h5-8,13-14,17-18H,9-12,15-16,19-20H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyUPAGHPUAPRUUKL-UHFFFAOYSA-N
XLogP6.38
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
CID 117049603
15-hydroxy-2,14-dimethyl-8-oxo-2,14-diphenylpentadecanoic acid;methane
CID 161045446
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2,2-diphenyltridecan-7-one
CID 91284823
3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid
CID 20631100
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid
CID 137383362
2-methyl-2-[2-(2-methylphenyl)phenyl]butanoic acid
CID 175208086
3,3,15,15-tetramethyl-1,17-diphenylheptadecane-2,9,16-trione
CID 10228246

Frequently Asked Questions

What is the IUPAC name of 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid?
The IUPAC name of 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid (CID 142135678) is 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid.
What is the SMILES notation for 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid?
The canonical SMILES for 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid is Cc1ccccc1C(C)(CCCCC(=O)CCCCC(C)(C(=O)O)c1ccccc1C)C(=O)O.
What is the InChIKey of 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid?
The InChIKey is UPAGHPUAPRUUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-21-13-5-7-17-24(21)28(3,26(31)32)19-11-9-15-23(30)16-10-12-20-29(4,27(33)34)25-18-8-6-14-22(25)2/h5-8,13-14,17-18H,9-12,15-16,19-20H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid?
2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid has a molecular weight of 466.62 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid is sourced from PubChem (CID 142135678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).