2-acetyloxy-3,5-dimethylbenzoic acid

C11H12O4 — CID 50883231

IUPAC2-acetyloxy-3,5-dimethylbenzoic acid
SMILESCC(=O)Oc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C11H12O4/c1-6-4-7(2)10(15-8(3)12)9(5-6)11(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyYBJUGJBAVFXZAO-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.93
Rot. Bonds2

About 2-acetyloxy-3,5-dimethylbenzoic acid

2-acetyloxy-3,5-dimethylbenzoic acid (PubChem CID 50883231) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-acetyloxy-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3,5-dimethylbenzoic acid
PubChem CID50883231
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-acetyloxy-3,5-dimethylbenzoic acid
SMILESCC(=O)Oc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C11H12O4/c1-6-4-7(2)10(15-8(3)12)9(5-6)11(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyYBJUGJBAVFXZAO-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
CID 50882921
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
2,5-diacetyloxy-3-formylbenzoic acid
CID 166732059
2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid
CID 70531614
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
CID 13190826
2-acetyloxy-3-bromo-5-ethylbenzoic acid
CID 50883031
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,5-dimethylbenzoic acid?
The IUPAC name of 2-acetyloxy-3,5-dimethylbenzoic acid (CID 50883231) is 2-acetyloxy-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-acetyloxy-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-acetyloxy-3,5-dimethylbenzoic acid is CC(=O)Oc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-3,5-dimethylbenzoic acid?
The InChIKey is YBJUGJBAVFXZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-4-7(2)10(15-8(3)12)9(5-6)11(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-acetyloxy-3,5-dimethylbenzoic acid?
2-acetyloxy-3,5-dimethylbenzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 50883231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).