2-acetyl-3-methylbenzoic acid

C10H10O3 — CID 23423450

IUPAC2-acetyl-3-methylbenzoic acid
SMILESCC(=O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C10H10O3/c1-6-4-3-5-8(10(12)13)9(6)7(2)11/h3-5H,1-2H3,(H,12,13)
InChIKeyBAVYNZDMPWIUGG-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.90
Rot. Bonds2

About 2-acetyl-3-methylbenzoic acid

2-acetyl-3-methylbenzoic acid (PubChem CID 23423450) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-acetyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-acetyl-3-methylbenzoic acid
PubChem CID23423450
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-acetyl-3-methylbenzoic acid
SMILESCC(=O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C10H10O3/c1-6-4-3-5-8(10(12)13)9(6)7(2)11/h3-5H,1-2H3,(H,12,13)
InChIKeyBAVYNZDMPWIUGG-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid
CID 70251961
1-[2-methyl-6-[(E)-1-phenyl-2-trimethylsilylethenyl]phenyl]ethanone
CID 10913878
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
2-amino-3-methylbenzoic acid;azane
CID 69400013

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-methylbenzoic acid?
The IUPAC name of 2-acetyl-3-methylbenzoic acid (CID 23423450) is 2-acetyl-3-methylbenzoic acid.
What is the SMILES notation for 2-acetyl-3-methylbenzoic acid?
The canonical SMILES for 2-acetyl-3-methylbenzoic acid is CC(=O)c1c(C)cccc1C(=O)O.
What is the InChIKey of 2-acetyl-3-methylbenzoic acid?
The InChIKey is BAVYNZDMPWIUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-4-3-5-8(10(12)13)9(6)7(2)11/h3-5H,1-2H3,(H,12,13).
What are the key properties of 2-acetyl-3-methylbenzoic acid?
2-acetyl-3-methylbenzoic acid has a molecular weight of 178.19 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-methylbenzoic acid is sourced from PubChem (CID 23423450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).