[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate

C15H18O3 — CID 25170861

IUPAC[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
SMILESCC(=O)C(C)(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-12(16)15(2,3)14(17)18-11-7-10-13-8-5-4-6-9-13/h4-10H,11H2,1-3H3/b10-7+
InChIKeyZSGBBVSWRPCZAC-JXMROGBWSA-N
MW246.31 g/mol
LogP2.86
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate

[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate (PubChem CID 25170861) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
PubChem CID25170861
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
SMILESCC(=O)C(C)(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-12(16)15(2,3)14(17)18-11-7-10-13-8-5-4-6-9-13/h4-10H,11H2,1-3H3/b10-7+
InChIKeyZSGBBVSWRPCZAC-JXMROGBWSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
CID 86607496
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate (CID 25170861) is [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate is CC(=O)C(C)(C)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate?
The InChIKey is ZSGBBVSWRPCZAC-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18O3/c1-12(16)15(2,3)14(17)18-11-7-10-13-8-5-4-6-9-13/h4-10H,11H2,1-3H3/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate?
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate has a molecular weight of 246.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 25170861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).