3-methyl-2-(3-oxopentyl)benzoic acid

C13H16O3 — CID 151801998

IUPAC3-methyl-2-(3-oxopentyl)benzoic acid
SMILESCCC(=O)CCc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H16O3/c1-3-10(14)7-8-11-9(2)5-4-6-12(11)13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyRYUOBVOJYZYHDC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.60
Rot. Bonds5

About 3-methyl-2-(3-oxopentyl)benzoic acid

3-methyl-2-(3-oxopentyl)benzoic acid (PubChem CID 151801998) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-methyl-2-(3-oxopentyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-oxopentyl)benzoic acid
PubChem CID151801998
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-methyl-2-(3-oxopentyl)benzoic acid
SMILESCCC(=O)CCc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H16O3/c1-3-10(14)7-8-11-9(2)5-4-6-12(11)13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyRYUOBVOJYZYHDC-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methanamine;1-phenylpentan-3-one
CID 167492251
1-(2,6-dimethoxyphenyl)pentan-3-one
CID 116811041
3-(2-ethyl-6-methylphenyl)propanoic acid
CID 82158159
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
bis(2-ethyl-3-methylphenyl)methanone
CID 141055739
2-[2-(hydroxymethyl)-3-methylphenyl]benzoic acid
CID 66966199
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
2-(2-oxobutyl)benzoic acid
CID 12758327

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxopentyl)benzoic acid?
The IUPAC name of 3-methyl-2-(3-oxopentyl)benzoic acid (CID 151801998) is 3-methyl-2-(3-oxopentyl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(3-oxopentyl)benzoic acid?
The canonical SMILES for 3-methyl-2-(3-oxopentyl)benzoic acid is CCC(=O)CCc1c(C)cccc1C(=O)O.
What is the InChIKey of 3-methyl-2-(3-oxopentyl)benzoic acid?
The InChIKey is RYUOBVOJYZYHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-10(14)7-8-11-9(2)5-4-6-12(11)13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(3-oxopentyl)benzoic acid?
3-methyl-2-(3-oxopentyl)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxopentyl)benzoic acid is sourced from PubChem (CID 151801998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).