2-acetyloxybenzoic acid;(E)-but-2-enedioic acid

C13H12O8 — CID 135328306

IUPAC2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
SMILESCC(=O)Oc1ccccc1C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H8O4.C4H4O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;5-3(6)1-2-4(7)8/h2-5H,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHGQVFEIKICPRRQ-WLHGVMLRSA-N
MW296.23 g/mol
LogP1.02
Rot. Bonds4

About 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid

2-acetyloxybenzoic acid;(E)-but-2-enedioic acid (PubChem CID 135328306) has the molecular formula C13H12O8 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
PubChem CID135328306
Molecular FormulaC13H12O8
Molecular Weight296.23 g/mol
Exact Mass296.05
IUPAC Name2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
SMILESCC(=O)Oc1ccccc1C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H8O4.C4H4O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;5-3(6)1-2-4(7)8/h2-5H,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHGQVFEIKICPRRQ-WLHGVMLRSA-N
XLogP1.02
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
CID 67770189
CID 67770189
CID 67784645
CID 67784645
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
3-acetyloxy-2-methylbenzoic acid
CID 3798557
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid?
The IUPAC name of 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid (CID 135328306) is 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid?
The canonical SMILES for 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid is CC(=O)Oc1ccccc1C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid?
The InChIKey is HGQVFEIKICPRRQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H8O4.C4H4O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;5-3(6)1-2-4(7)8/h2-5H,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid?
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid has a molecular weight of 296.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 135328306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).