3-acetyloxy-4-butan-2-ylbenzoic acid

C13H16O4 — CID 167317141

IUPAC3-acetyloxy-4-butan-2-ylbenzoic acid
SMILESCCC(C)c1ccc(C(=O)O)cc1OC(C)=O
InChIInChI=1S/C13H16O4/c1-4-8(2)11-6-5-10(13(15)16)7-12(11)17-9(3)14/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyGXDJJKJXFCLLEG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.82
Rot. Bonds4

About 3-acetyloxy-4-butan-2-ylbenzoic acid

3-acetyloxy-4-butan-2-ylbenzoic acid (PubChem CID 167317141) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-acetyloxy-4-butan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-acetyloxy-4-butan-2-ylbenzoic acid
PubChem CID167317141
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-acetyloxy-4-butan-2-ylbenzoic acid
SMILESCCC(C)c1ccc(C(=O)O)cc1OC(C)=O
InChIInChI=1S/C13H16O4/c1-4-8(2)11-6-5-10(13(15)16)7-12(11)17-9(3)14/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyGXDJJKJXFCLLEG-UHFFFAOYSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.82
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-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
CID 166105483
(4-butan-2-yl-3-methoxyphenyl)-morpholin-4-ylmethanone
CID 153363407
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
3-ethoxy-4-formylbenzoic acid
CID 21100742
3-(2,4-diacetyloxyphenyl)butyl acetate
CID 129263113
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
4-(2-butan-2-ylphenoxy)pyridine-2-carboxylic acid
CID 43326012
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-butan-2-ylbenzoic acid?
The IUPAC name of 3-acetyloxy-4-butan-2-ylbenzoic acid (CID 167317141) is 3-acetyloxy-4-butan-2-ylbenzoic acid.
What is the SMILES notation for 3-acetyloxy-4-butan-2-ylbenzoic acid?
The canonical SMILES for 3-acetyloxy-4-butan-2-ylbenzoic acid is CCC(C)c1ccc(C(=O)O)cc1OC(C)=O.
What is the InChIKey of 3-acetyloxy-4-butan-2-ylbenzoic acid?
The InChIKey is GXDJJKJXFCLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-8(2)11-6-5-10(13(15)16)7-12(11)17-9(3)14/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-acetyloxy-4-butan-2-ylbenzoic acid?
3-acetyloxy-4-butan-2-ylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-4-butan-2-ylbenzoic acid is sourced from PubChem (CID 167317141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).