4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid

C15H16O6 — CID 123762237

IUPAC4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid
SMILESCC(C)C(OC(=O)C=CC(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C15H16O6/c1-10(2)15(20-13(18)9-8-12(16)17)21-14(19)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,16,17)
InChIKeyWTGPMOLHUUHONQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.01
Rot. Bonds6

About 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid

4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid (PubChem CID 123762237) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid
PubChem CID123762237
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid
SMILESCC(C)C(OC(=O)C=CC(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C15H16O6/c1-10(2)15(20-13(18)9-8-12(16)17)21-14(19)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,16,17)
InChIKeyWTGPMOLHUUHONQ-UHFFFAOYSA-N
XLogP2.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate
CID 91543114
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
(2R)-2-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-3-hydroxypropanoic acid
CID 24798225
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 67914393
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid (CID 123762237) is 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid is CC(C)C(OC(=O)C=CC(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid?
The InChIKey is WTGPMOLHUUHONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-10(2)15(20-13(18)9-8-12(16)17)21-14(19)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,16,17).
What are the key properties of 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid?
4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 123762237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).