2-(2-acetyloxyethenoxycarbonyl)benzoic acid

C12H10O6 — CID 174658388

IUPAC2-(2-acetyloxyethenoxycarbonyl)benzoic acid
SMILESCC(=O)OC=COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H10O6/c1-8(13)17-6-7-18-12(16)10-5-3-2-4-9(10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyGHHVBFBWPCVJLV-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.58
Rot. Bonds4

About 2-(2-acetyloxyethenoxycarbonyl)benzoic acid

2-(2-acetyloxyethenoxycarbonyl)benzoic acid (PubChem CID 174658388) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-(2-acetyloxyethenoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-acetyloxyethenoxycarbonyl)benzoic acid
PubChem CID174658388
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name2-(2-acetyloxyethenoxycarbonyl)benzoic acid
SMILESCC(=O)OC=COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H10O6/c1-8(13)17-6-7-18-12(16)10-5-3-2-4-9(10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyGHHVBFBWPCVJLV-UHFFFAOYSA-N
XLogP1.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate
CID 174376355
ethenol;2-ethenoxycarbonylbenzoic acid
CID 174432530
magnesium;phthalic acid;dichloride
CID 22501626
[(E)-3-phenylprop-1-enyl] acetate
CID 13396779
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
formic acid;phthalic acid
CID 159829564
CID 174469049
CID 174469049
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
2-prop-1-ynoxycarbonylbenzoic acid
CID 154135913
bis(3,3-dichloroprop-1-enyl) benzene-1,2-dicarboxylate
CID 70618283

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxyethenoxycarbonyl)benzoic acid?
The IUPAC name of 2-(2-acetyloxyethenoxycarbonyl)benzoic acid (CID 174658388) is 2-(2-acetyloxyethenoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2-acetyloxyethenoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2-acetyloxyethenoxycarbonyl)benzoic acid is CC(=O)OC=COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-acetyloxyethenoxycarbonyl)benzoic acid?
The InChIKey is GHHVBFBWPCVJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-8(13)17-6-7-18-12(16)10-5-3-2-4-9(10)11(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 2-(2-acetyloxyethenoxycarbonyl)benzoic acid?
2-(2-acetyloxyethenoxycarbonyl)benzoic acid has a molecular weight of 250.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxyethenoxycarbonyl)benzoic acid is sourced from PubChem (CID 174658388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).