2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate

C14H12O7 — CID 174376355

IUPAC2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate
SMILESCC(=O)OC=COC(=O)c1ccccc1C(=O)OC(C)=O
InChIInChI=1S/C14H12O7/c1-9(15)19-7-8-20-13(17)11-5-3-4-6-12(11)14(18)21-10(2)16/h3-8H,1-2H3
InChIKeyHDSRXJULKVMZMI-UHFFFAOYSA-N
MW292.24 g/mol
LogP1.58
Rot. Bonds4

About 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate

2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate (PubChem CID 174376355) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate
PubChem CID174376355
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Name2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate
SMILESCC(=O)OC=COC(=O)c1ccccc1C(=O)OC(C)=O
InChIInChI=1S/C14H12O7/c1-9(15)19-7-8-20-13(17)11-5-3-4-6-12(11)14(18)21-10(2)16/h3-8H,1-2H3
InChIKeyHDSRXJULKVMZMI-UHFFFAOYSA-N
XLogP1.58
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyloxyethenoxycarbonyl)benzoic acid
CID 174658388
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
bis(3,3-dichloroprop-1-enyl) benzene-1,2-dicarboxylate
CID 70618283
CID 162308474
CID 162308474
diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate
CID 88531370
3-methylbuta-1,3-dienyl 2-hydroxybenzoate
CID 141031106
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
dicarboxy benzene-1,2-dicarboxylate
CID 57208478
2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 174493547
acetyl 2,3-difluorobenzoate
CID 150014142
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate (CID 174376355) is 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate is CC(=O)OC=COC(=O)c1ccccc1C(=O)OC(C)=O.
What is the InChIKey of 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate?
The InChIKey is HDSRXJULKVMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7/c1-9(15)19-7-8-20-13(17)11-5-3-4-6-12(11)14(18)21-10(2)16/h3-8H,1-2H3.
What are the key properties of 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate?
2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate has a molecular weight of 292.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 174376355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).