4-(3-methylphenyl)-4-oxobutanoic acid

C11H12O3 — CID 2760002

IUPAC4-(3-methylphenyl)-4-oxobutanoic acid
SMILESCc1cccc(C(=O)CCC(=O)O)c1
InChIInChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyNZHPMZMVALJALH-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.04
Rot. Bonds4

About 4-(3-methylphenyl)-4-oxobutanoic acid

4-(3-methylphenyl)-4-oxobutanoic acid (PubChem CID 2760002) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-(3-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-4-oxobutanoic acid
PubChem CID2760002
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name4-(3-methylphenyl)-4-oxobutanoic acid
SMILESCc1cccc(C(=O)CCC(=O)O)c1
InChIInChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyNZHPMZMVALJALH-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylphenyl)butan-1-one
CID 4304992
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 90363401
3-methylbenzoic acid
CID 7418
1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid
CID 159283163
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methylphenyl)-4-oxobutanoic acid (CID 2760002) is 4-(3-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methylphenyl)-4-oxobutanoic acid is Cc1cccc(C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(3-methylphenyl)-4-oxobutanoic acid?
The InChIKey is NZHPMZMVALJALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of 4-(3-methylphenyl)-4-oxobutanoic acid?
4-(3-methylphenyl)-4-oxobutanoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2760002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).