2-(2-oxobutyl)benzoic acid

C11H12O3 — CID 12758327

IUPAC2-(2-oxobutyl)benzoic acid
SMILESCCC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C11H12O3/c1-2-9(12)7-8-5-3-4-6-10(8)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyUVNRZBHATXEXMV-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.91
Rot. Bonds4

About 2-(2-oxobutyl)benzoic acid

2-(2-oxobutyl)benzoic acid (PubChem CID 12758327) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(2-oxobutyl)benzoic acid.

Molecular Properties

Compound Name2-(2-oxobutyl)benzoic acid
PubChem CID12758327
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(2-oxobutyl)benzoic acid
SMILESCCC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C11H12O3/c1-2-9(12)7-8-5-3-4-6-10(8)11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyUVNRZBHATXEXMV-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethylbenzoic acid;tungsten
CID 23518478
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2E)-2-hydroxyiminopropyl]benzoic acid
CID 55250542
azane;2-butylbenzoic acid
CID 174819524
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579
2-propanoylbenzoic acid;2-propylbenzoic acid
CID 159537259
acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
CID 174788541
2-[2-(2-hydroxyphenyl)-2-oxoethyl]benzoic acid
CID 10729737
1-naphthalen-1-ylbutan-2-one
CID 4564544
2-(2-propanoylphenyl)benzoic acid
CID 15194783

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxobutyl)benzoic acid?
The IUPAC name of 2-(2-oxobutyl)benzoic acid (CID 12758327) is 2-(2-oxobutyl)benzoic acid.
What is the SMILES notation for 2-(2-oxobutyl)benzoic acid?
The canonical SMILES for 2-(2-oxobutyl)benzoic acid is CCC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-oxobutyl)benzoic acid?
The InChIKey is UVNRZBHATXEXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-9(12)7-8-5-3-4-6-10(8)11(13)14/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of 2-(2-oxobutyl)benzoic acid?
2-(2-oxobutyl)benzoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxobutyl)benzoic acid is sourced from PubChem (CID 12758327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).