4-(4-methyl-3-oxopentyl)benzoic acid

C13H16O3 — CID 157191269

IUPAC4-(4-methyl-3-oxopentyl)benzoic acid
SMILESCC(C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-9(2)12(14)8-5-10-3-6-11(7-4-10)13(15)16/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)
InChIKeyAPSKULGMVZBCSH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.54
Rot. Bonds5

About 4-(4-methyl-3-oxopentyl)benzoic acid

4-(4-methyl-3-oxopentyl)benzoic acid (PubChem CID 157191269) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopentyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methyl-3-oxopentyl)benzoic acid
PubChem CID157191269
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(4-methyl-3-oxopentyl)benzoic acid
SMILESCC(C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-9(2)12(14)8-5-10-3-6-11(7-4-10)13(15)16/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16)
InChIKeyAPSKULGMVZBCSH-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
CID 90089591
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
4-methyl-1-[4-(2-methylhydrazinyl)phenyl]pentan-3-one
CID 156837078
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
ethane;4-propylbenzoic acid
CID 91047964
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
4-(6-methylheptyl)benzoic acid
CID 70349425
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-(3-methoxybutyl)benzoic acid
CID 117111500
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid
CID 120551020

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopentyl)benzoic acid?
The IUPAC name of 4-(4-methyl-3-oxopentyl)benzoic acid (CID 157191269) is 4-(4-methyl-3-oxopentyl)benzoic acid.
What is the SMILES notation for 4-(4-methyl-3-oxopentyl)benzoic acid?
The canonical SMILES for 4-(4-methyl-3-oxopentyl)benzoic acid is CC(C)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-methyl-3-oxopentyl)benzoic acid?
The InChIKey is APSKULGMVZBCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)12(14)8-5-10-3-6-11(7-4-10)13(15)16/h3-4,6-7,9H,5,8H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-methyl-3-oxopentyl)benzoic acid?
4-(4-methyl-3-oxopentyl)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopentyl)benzoic acid is sourced from PubChem (CID 157191269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).