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

C11H10O5 — CID 174713787

IUPAC2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)OCC=O
InChIInChI=1S/C11H10O5/c1-7-8(10(13)14)3-2-4-9(7)11(15)16-6-5-12/h2-5H,6H2,1H3,(H,13,14)
InChIKeyOMUXEHWUCSXTDX-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.05
Rot. Bonds4

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

2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid (PubChem CID 174713787) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid
PubChem CID174713787
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)OCC=O
InChIInChI=1S/C11H10O5/c1-7-8(10(13)14)3-2-4-9(7)11(15)16-6-5-12/h2-5H,6H2,1H3,(H,13,14)
InChIKeyOMUXEHWUCSXTDX-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-oxoethyl 2-methoxybenzoate
CID 87871956
2-oxoethyl 2-(methylamino)benzoate
CID 143044559
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
3-oxopropyl 2,3-dimethylbenzoate
CID 174643723
2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid
CID 175793695
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
2-methyl-3-propylsulfonyloxycarbonylbenzoic acid
CID 174844395

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid?
The IUPAC name of 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid (CID 174713787) is 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid?
The canonical SMILES for 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid is Cc1c(C(=O)O)cccc1C(=O)OCC=O.
What is the InChIKey of 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid?
The InChIKey is OMUXEHWUCSXTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-7-8(10(13)14)3-2-4-9(7)11(15)16-6-5-12/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid?
2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid is sourced from PubChem (CID 174713787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).