2-benzoyloxy-3-methylbut-3-enoic acid

C12H12O4 — CID 10922026

IUPAC2-benzoyloxy-3-methylbut-3-enoic acid
SMILESC=C(C)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H12O4/c1-8(2)10(11(13)14)16-12(15)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3,(H,13,14)
InChIKeyBJHAQGQWPRPMNA-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.87
Rot. Bonds4

About 2-benzoyloxy-3-methylbut-3-enoic acid

2-benzoyloxy-3-methylbut-3-enoic acid (PubChem CID 10922026) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-benzoyloxy-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-benzoyloxy-3-methylbut-3-enoic acid
PubChem CID10922026
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-benzoyloxy-3-methylbut-3-enoic acid
SMILESC=C(C)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H12O4/c1-8(2)10(11(13)14)16-12(15)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3,(H,13,14)
InChIKeyBJHAQGQWPRPMNA-UHFFFAOYSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzoyloxy-3-methylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
2-benzoyloxy-2-chloroacetic acid
CID 173354746
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
2,4-dioxopentan-3-yl benzoate;[(E)-2-hydroxy-4-oxopent-2-en-3-yl] benzoate
CID 19873351
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
CID 25169815
CID 25169815
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
3-oxobut-1-en-2-yl benzoate
CID 12671077
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
1-phenylethyl benzoate
CID 174857426
[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate
CID 10883457
[(Z)-6-(dimethylamino)-2,4-dioxohex-5-en-3-yl] benzoate
CID 67914490

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-3-methylbut-3-enoic acid?
The IUPAC name of 2-benzoyloxy-3-methylbut-3-enoic acid (CID 10922026) is 2-benzoyloxy-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-benzoyloxy-3-methylbut-3-enoic acid?
The canonical SMILES for 2-benzoyloxy-3-methylbut-3-enoic acid is C=C(C)C(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzoyloxy-3-methylbut-3-enoic acid?
The InChIKey is BJHAQGQWPRPMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(2)10(11(13)14)16-12(15)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3,(H,13,14).
What are the key properties of 2-benzoyloxy-3-methylbut-3-enoic acid?
2-benzoyloxy-3-methylbut-3-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-3-methylbut-3-enoic acid is sourced from PubChem (CID 10922026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).