2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid

C14H12O6 — CID 87858718

IUPAC2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid
SMILESC=CC(C(C)=O)C(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H12O6/c1-3-9(8(2)15)13(18)20-14(19)11-7-5-4-6-10(11)12(16)17/h3-7,9H,1H2,2H3,(H,16,17)
InChIKeyJDTWFCSMXNJXFT-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.46
Rot. Bonds5

About 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid

2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid (PubChem CID 87858718) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid
PubChem CID87858718
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid
SMILESC=CC(C(C)=O)C(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H12O6/c1-3-9(8(2)15)13(18)20-14(19)11-7-5-4-6-10(11)12(16)17/h3-7,9H,1H2,2H3,(H,16,17)
InChIKeyJDTWFCSMXNJXFT-UHFFFAOYSA-N
XLogP1.46
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethenol;2-ethenoxycarbonylbenzoic acid
CID 174432530
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
phthalic acid;prop-2-enamide
CID 89485931
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-(2-acetyloxyethenoxycarbonyl)benzoic acid
CID 174658388
2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
CID 178047653
formic acid;phthalic acid
CID 159829564
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045
formaldehyde;phthalic acid
CID 174659618
2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 174350482
2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid
CID 68549298
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid?
The IUPAC name of 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid (CID 87858718) is 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid is C=CC(C(C)=O)C(=O)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid?
The InChIKey is JDTWFCSMXNJXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-3-9(8(2)15)13(18)20-14(19)11-7-5-4-6-10(11)12(16)17/h3-7,9H,1H2,2H3,(H,16,17).
What are the key properties of 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid?
2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid has a molecular weight of 276.24 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid is sourced from PubChem (CID 87858718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).