2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid

C14H16O8 — CID 174493547

IUPAC2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
SMILESCCOC(=O)c1ccccc1C(=O)OC(C)=O.O=C(O)CO
InChIInChI=1S/C12H12O5.C2H4O3/c1-3-16-11(14)9-6-4-5-7-10(9)12(15)17-8(2)13;3-1-2(4)5/h4-7H,3H2,1-2H3;3H,1H2,(H,4,5)
InChIKeyHHFHZZCWHLZDPT-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.63
Rot. Bonds4

About 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid

2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid (PubChem CID 174493547) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid.

Molecular Properties

Compound Name2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
PubChem CID174493547
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
SMILESCCOC(=O)c1ccccc1C(=O)OC(C)=O.O=C(O)CO
InChIInChI=1S/C12H12O5.C2H4O3/c1-3-16-11(14)9-6-4-5-7-10(9)12(15)17-8(2)13;3-1-2(4)5/h4-7H,3H2,1-2H3;3H,1H2,(H,4,5)
InChIKeyHHFHZZCWHLZDPT-UHFFFAOYSA-N
XLogP0.63
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
CID 70257959
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732

Frequently Asked Questions

What is the IUPAC name of 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
The IUPAC name of 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid (CID 174493547) is 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid.
What is the SMILES notation for 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
The canonical SMILES for 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid is CCOC(=O)c1ccccc1C(=O)OC(C)=O.O=C(O)CO.
What is the InChIKey of 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
The InChIKey is HHFHZZCWHLZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5.C2H4O3/c1-3-16-11(14)9-6-4-5-7-10(9)12(15)17-8(2)13;3-1-2(4)5/h4-7H,3H2,1-2H3;3H,1H2,(H,4,5).
What are the key properties of 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid has a molecular weight of 312.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid is sourced from PubChem (CID 174493547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).