2-(2-oxotetradecanoyl)benzoic acid

C21H30O4 — CID 139595618

IUPAC2-(2-oxotetradecanoyl)benzoic acid
SMILESCCCCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-9-10-11-16-19(22)20(23)17-14-12-13-15-18(17)21(24)25/h12-15H,2-11,16H2,1H3,(H,24,25)
InChIKeyJPCMTJCIXDBNGK-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.45
Rot. Bonds14

About 2-(2-oxotetradecanoyl)benzoic acid

2-(2-oxotetradecanoyl)benzoic acid (PubChem CID 139595618) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(2-oxotetradecanoyl)benzoic acid.

Molecular Properties

Compound Name2-(2-oxotetradecanoyl)benzoic acid
PubChem CID139595618
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-(2-oxotetradecanoyl)benzoic acid
SMILESCCCCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-9-10-11-16-19(22)20(23)17-14-12-13-15-18(17)21(24)25/h12-15H,2-11,16H2,1H3,(H,24,25)
InChIKeyJPCMTJCIXDBNGK-UHFFFAOYSA-N
XLogP5.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

decane;phthalic acid
CID 158763790
1-(2-methylphenyl)dodecane-1,2-dione
CID 4661081
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docosane;2-hydroxybenzoic acid
CID 161423500
1-(2-methylphenyl)hexane-1,2-dione
CID 123909332
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
decanedioic acid;phthalic acid
CID 67564124
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
decanoate;phenylmercury(1+)
CID 70457724
2-(octacosylcarbamoyl)benzoic acid
CID 175036056

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxotetradecanoyl)benzoic acid?
The IUPAC name of 2-(2-oxotetradecanoyl)benzoic acid (CID 139595618) is 2-(2-oxotetradecanoyl)benzoic acid.
What is the SMILES notation for 2-(2-oxotetradecanoyl)benzoic acid?
The canonical SMILES for 2-(2-oxotetradecanoyl)benzoic acid is CCCCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-oxotetradecanoyl)benzoic acid?
The InChIKey is JPCMTJCIXDBNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-9-10-11-16-19(22)20(23)17-14-12-13-15-18(17)21(24)25/h12-15H,2-11,16H2,1H3,(H,24,25).
What are the key properties of 2-(2-oxotetradecanoyl)benzoic acid?
2-(2-oxotetradecanoyl)benzoic acid has a molecular weight of 346.47 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxotetradecanoyl)benzoic acid is sourced from PubChem (CID 139595618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).