4-(2-oxopentyl)benzoic acid

C12H14O3 — CID 23022561

IUPAC4-(2-oxopentyl)benzoic acid
SMILESCCCC(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O3/c1-2-3-11(13)8-9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyVJQWCBINRDMZFP-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.30
Rot. Bonds5

About 4-(2-oxopentyl)benzoic acid

4-(2-oxopentyl)benzoic acid (PubChem CID 23022561) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-(2-oxopentyl)benzoic acid.

Molecular Properties

Compound Name4-(2-oxopentyl)benzoic acid
PubChem CID23022561
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-(2-oxopentyl)benzoic acid
SMILESCCCC(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O3/c1-2-3-11(13)8-9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyVJQWCBINRDMZFP-UHFFFAOYSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzoylphenyl)pentan-2-one
CID 70524475
1-(4-methylsulfanylphenyl)pentan-2-one
CID 91656008
1-[4-[tert-butyl(methyl)amino]phenyl]pentan-2-one
CID 162154746
ethane;4-propylbenzoic acid
CID 91047964
4-[2-(methylamino)-2-oxoethyl]benzoic acid
CID 139022603
1-(3-chloro-4-methylphenyl)pentan-2-one
CID 159318556
4-ethylbenzoic acid;formaldehyde
CID 155718391
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
propanoic acid;terephthalic acid
CID 158352815

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopentyl)benzoic acid?
The IUPAC name of 4-(2-oxopentyl)benzoic acid (CID 23022561) is 4-(2-oxopentyl)benzoic acid.
What is the SMILES notation for 4-(2-oxopentyl)benzoic acid?
The canonical SMILES for 4-(2-oxopentyl)benzoic acid is CCCC(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-oxopentyl)benzoic acid?
The InChIKey is VJQWCBINRDMZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-3-11(13)8-9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 4-(2-oxopentyl)benzoic acid?
4-(2-oxopentyl)benzoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopentyl)benzoic acid is sourced from PubChem (CID 23022561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).