2-(3-methylbenzoyl)oxybutanoic acid

C12H14O4 — CID 126721013

IUPAC2-(3-methylbenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H14O4/c1-3-10(11(13)14)16-12(15)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14)
InChIKeyAGMOLSIRNBRCEI-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.02
Rot. Bonds4

About 2-(3-methylbenzoyl)oxybutanoic acid

2-(3-methylbenzoyl)oxybutanoic acid (PubChem CID 126721013) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(3-methylbenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name2-(3-methylbenzoyl)oxybutanoic acid
PubChem CID126721013
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(3-methylbenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H14O4/c1-3-10(11(13)14)16-12(15)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14)
InChIKeyAGMOLSIRNBRCEI-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbenzoyl)oxydecanoic acid
CID 22889778
2-(3-methylphenoxy)butanoic acid
CID 4778922
3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
CID 97191717
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
tridecan-5-yl 3-methylbenzoate
CID 531568
pentadecan-2-yl 3-methylbenzoate
CID 531573
2-(2-amino-6-methylbenzoyl)oxybutanoic acid
CID 64661796
tetradecan-4-yl 3-methylbenzoate
CID 531571
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
hydroxymethyl 3-methylbenzoate
CID 54320661

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbenzoyl)oxybutanoic acid?
The IUPAC name of 2-(3-methylbenzoyl)oxybutanoic acid (CID 126721013) is 2-(3-methylbenzoyl)oxybutanoic acid.
What is the SMILES notation for 2-(3-methylbenzoyl)oxybutanoic acid?
The canonical SMILES for 2-(3-methylbenzoyl)oxybutanoic acid is CCC(OC(=O)c1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-(3-methylbenzoyl)oxybutanoic acid?
The InChIKey is AGMOLSIRNBRCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-10(11(13)14)16-12(15)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-methylbenzoyl)oxybutanoic acid?
2-(3-methylbenzoyl)oxybutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbenzoyl)oxybutanoic acid is sourced from PubChem (CID 126721013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).