3-(12-oxododecyl)benzoic acid

C19H28O3 — CID 87632066

IUPAC3-(12-oxododecyl)benzoic acid
SMILESO=CCCCCCCCCCCCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H28O3/c20-15-10-8-6-4-2-1-3-5-7-9-12-17-13-11-14-18(16-17)19(21)22/h11,13-16H,1-10,12H2,(H,21,22)
InChIKeyJHVYZTOKUQDUIX-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.03
Rot. Bonds13

About 3-(12-oxododecyl)benzoic acid

3-(12-oxododecyl)benzoic acid (PubChem CID 87632066) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-(12-oxododecyl)benzoic acid.

Molecular Properties

Compound Name3-(12-oxododecyl)benzoic acid
PubChem CID87632066
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-(12-oxododecyl)benzoic acid
SMILESO=CCCCCCCCCCCCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H28O3/c20-15-10-8-6-4-2-1-3-5-7-9-12-17-13-11-14-18(16-17)19(21)22/h11,13-16H,1-10,12H2,(H,21,22)
InChIKeyJHVYZTOKUQDUIX-UHFFFAOYSA-N
XLogP5.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(3-acetylphenyl)octanal
CID 177486037
3-octadec-7-enylbenzoic acid
CID 142668812
methyl 3-(5-oxopentyl)benzoate
CID 13244315
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
5-(3-aminophenyl)pentanal
CID 54510654
3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
CID 54058194
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
methane;3-(3-oxopropyl)benzamide
CID 178062718
ethane;methanamine;11-phenylundecanal
CID 153398504
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
6-(3-propan-2-ylsulfanylphenyl)hexanal
CID 54332377

Frequently Asked Questions

What is the IUPAC name of 3-(12-oxododecyl)benzoic acid?
The IUPAC name of 3-(12-oxododecyl)benzoic acid (CID 87632066) is 3-(12-oxododecyl)benzoic acid.
What is the SMILES notation for 3-(12-oxododecyl)benzoic acid?
The canonical SMILES for 3-(12-oxododecyl)benzoic acid is O=CCCCCCCCCCCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(12-oxododecyl)benzoic acid?
The InChIKey is JHVYZTOKUQDUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c20-15-10-8-6-4-2-1-3-5-7-9-12-17-13-11-14-18(16-17)19(21)22/h11,13-16H,1-10,12H2,(H,21,22).
What are the key properties of 3-(12-oxododecyl)benzoic acid?
3-(12-oxododecyl)benzoic acid has a molecular weight of 304.43 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-oxododecyl)benzoic acid is sourced from PubChem (CID 87632066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).