2-acetyloxy-3,5-ditert-butylbenzoic acid

C17H24O4 — CID 15219417

IUPAC2-acetyloxy-3,5-ditert-butylbenzoic acid
SMILESCC(=O)Oc1c(C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H24O4/c1-10(18)21-14-12(15(19)20)8-11(16(2,3)4)9-13(14)17(5,6)7/h8-9H,1-7H3,(H,19,20)
InChIKeyKRFYVLNQMUWDDI-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.91
Rot. Bonds2

About 2-acetyloxy-3,5-ditert-butylbenzoic acid

2-acetyloxy-3,5-ditert-butylbenzoic acid (PubChem CID 15219417) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-acetyloxy-3,5-ditert-butylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3,5-ditert-butylbenzoic acid
PubChem CID15219417
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-acetyloxy-3,5-ditert-butylbenzoic acid
SMILESCC(=O)Oc1c(C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H24O4/c1-10(18)21-14-12(15(19)20)8-11(16(2,3)4)9-13(14)17(5,6)7/h8-9H,1-7H3,(H,19,20)
InChIKeyKRFYVLNQMUWDDI-UHFFFAOYSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-3,5-ditert-butylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
5-tert-butyl-2-dimethylsilyloxybenzene-1,3-dicarboxylic acid
CID 173284211
5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
CID 117321870
3,5-ditert-butyl-2-[2-hydroxy-3,5-bis(1-phenylethyl)benzoyl]oxybenzoic acid
CID 56975480
tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum
CID 173439352
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,5-ditert-butylbenzoic acid?
The IUPAC name of 2-acetyloxy-3,5-ditert-butylbenzoic acid (CID 15219417) is 2-acetyloxy-3,5-ditert-butylbenzoic acid.
What is the SMILES notation for 2-acetyloxy-3,5-ditert-butylbenzoic acid?
The canonical SMILES for 2-acetyloxy-3,5-ditert-butylbenzoic acid is CC(=O)Oc1c(C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2-acetyloxy-3,5-ditert-butylbenzoic acid?
The InChIKey is KRFYVLNQMUWDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(18)21-14-12(15(19)20)8-11(16(2,3)4)9-13(14)17(5,6)7/h8-9H,1-7H3,(H,19,20).
What are the key properties of 2-acetyloxy-3,5-ditert-butylbenzoic acid?
2-acetyloxy-3,5-ditert-butylbenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.91, 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-ditert-butylbenzoic acid is sourced from PubChem (CID 15219417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).