3-tridecan-4-yloxycarbonylbenzoic acid

C21H32O4 — CID 69419803

IUPAC3-tridecan-4-yloxycarbonylbenzoic acid
SMILESCCCCCCCCCC(CCC)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-15-19(12-4-2)25-21(24)18-14-11-13-17(16-18)20(22)23/h11,13-14,16,19H,3-10,12,15H2,1-2H3,(H,22,23)
InChIKeyZRUJBOLZTXUSGG-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.85
Rot. Bonds13

About 3-tridecan-4-yloxycarbonylbenzoic acid

3-tridecan-4-yloxycarbonylbenzoic acid (PubChem CID 69419803) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-tridecan-4-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-tridecan-4-yloxycarbonylbenzoic acid
PubChem CID69419803
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3-tridecan-4-yloxycarbonylbenzoic acid
SMILESCCCCCCCCCC(CCC)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-15-19(12-4-2)25-21(24)18-14-11-13-17(16-18)20(22)23/h11,13-14,16,19H,3-10,12,15H2,1-2H3,(H,22,23)
InChIKeyZRUJBOLZTXUSGG-UHFFFAOYSA-N
XLogP5.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decan-4-yl benzoate
CID 13141769
tetradecan-4-yl 3-methylbenzoate
CID 531571
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
pentadecan-5-yl 3-bromobenzoate
CID 603295
tridecan-5-yl 3-methylbenzoate
CID 531568
3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid
CID 69419556
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
CID 69419554
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462

Frequently Asked Questions

What is the IUPAC name of 3-tridecan-4-yloxycarbonylbenzoic acid?
The IUPAC name of 3-tridecan-4-yloxycarbonylbenzoic acid (CID 69419803) is 3-tridecan-4-yloxycarbonylbenzoic acid.
What is the SMILES notation for 3-tridecan-4-yloxycarbonylbenzoic acid?
The canonical SMILES for 3-tridecan-4-yloxycarbonylbenzoic acid is CCCCCCCCCC(CCC)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-tridecan-4-yloxycarbonylbenzoic acid?
The InChIKey is ZRUJBOLZTXUSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-15-19(12-4-2)25-21(24)18-14-11-13-17(16-18)20(22)23/h11,13-14,16,19H,3-10,12,15H2,1-2H3,(H,22,23).
What are the key properties of 3-tridecan-4-yloxycarbonylbenzoic acid?
3-tridecan-4-yloxycarbonylbenzoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecan-4-yloxycarbonylbenzoic acid is sourced from PubChem (CID 69419803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).