2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid

C11H11ClO4 — CID 50882921

IUPAC2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
SMILESCC(=O)Oc1c(C(=O)O)cc(C)c(C)c1Cl
InChIInChI=1S/C11H11ClO4/c1-5-4-8(11(14)15)10(16-7(3)13)9(12)6(5)2/h4H,1-3H3,(H,14,15)
InChIKeyCMCJNCTVXZWGBV-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.58
Rot. Bonds2

About 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid

2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid (PubChem CID 50882921) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
PubChem CID50882921
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
SMILESCC(=O)Oc1c(C(=O)O)cc(C)c(C)c1Cl
InChIInChI=1S/C11H11ClO4/c1-5-4-8(11(14)15)10(16-7(3)13)9(12)6(5)2/h4H,1-3H3,(H,14,15)
InChIKeyCMCJNCTVXZWGBV-UHFFFAOYSA-N
XLogP2.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.58
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

3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid
CID 151228917
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid
CID 170987477
3-bromo-2-methoxy-4,5-dimethylbenzoic acid
CID 50882990
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084
3-acetamido-2-acetyloxy-5-fluorobenzoic acid
CID 121377018
(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
(2,3-dichloro-6-methylphenyl) acetate
CID 59058146
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid?
The IUPAC name of 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid (CID 50882921) is 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid.
What is the SMILES notation for 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid?
The canonical SMILES for 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid is CC(=O)Oc1c(C(=O)O)cc(C)c(C)c1Cl.
What is the InChIKey of 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid?
The InChIKey is CMCJNCTVXZWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-5-4-8(11(14)15)10(16-7(3)13)9(12)6(5)2/h4H,1-3H3,(H,14,15).
What are the key properties of 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid?
2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid is sourced from PubChem (CID 50882921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).