3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid

C23H36O4 — CID 162373953

IUPAC3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
SMILESCC(C)CCCCCC(CCCC(C)C)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C23H36O4/c1-17(2)10-6-5-7-14-21(15-8-11-18(3)4)27-23(26)20-13-9-12-19(16-20)22(24)25/h9,12-13,16-18,21H,5-8,10-11,14-15H2,1-4H3,(H,24,25)
InChIKeyFEZUNRNZLKSYKT-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.34
Rot. Bonds13

About 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid

3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid (PubChem CID 162373953) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
PubChem CID162373953
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
SMILESCC(C)CCCCCC(CCCC(C)C)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C23H36O4/c1-17(2)10-6-5-7-14-21(15-8-11-18(3)4)27-23(26)20-13-9-12-19(16-20)22(24)25/h9,12-13,16-18,21H,5-8,10-11,14-15H2,1-4H3,(H,24,25)
InChIKeyFEZUNRNZLKSYKT-UHFFFAOYSA-N
XLogP6.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic 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

3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453631
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
pentadecan-5-yl 3-bromobenzoate
CID 603295
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
tridecan-5-yl 3-methylbenzoate
CID 531568
tetradecan-4-yl 3-methylbenzoate
CID 531571
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
decan-4-yl benzoate
CID 13141769
3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid
CID 69419556

Frequently Asked Questions

What is the IUPAC name of 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid?
The IUPAC name of 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid (CID 162373953) is 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid?
The canonical SMILES for 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid is CC(C)CCCCCC(CCCC(C)C)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid?
The InChIKey is FEZUNRNZLKSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-17(2)10-6-5-7-14-21(15-8-11-18(3)4)27-23(26)20-13-9-12-19(16-20)22(24)25/h9,12-13,16-18,21H,5-8,10-11,14-15H2,1-4H3,(H,24,25).
What are the key properties of 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid?
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid has a molecular weight of 376.54 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 162373953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).