ethyl 2-benzoyl-3-methylpent-4-enoate

C15H18O3 — CID 11447973

IUPACethyl 2-benzoyl-3-methylpent-4-enoate
SMILESC=CC(C)C(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-11(3)13(15(17)18-5-2)14(16)12-9-7-6-8-10-12/h4,6-11,13H,1,5H2,2-3H3
InChIKeyCAFWDDWFHPWPBE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-benzoyl-3-methylpent-4-enoate

ethyl 2-benzoyl-3-methylpent-4-enoate (PubChem CID 11447973) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-benzoyl-3-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3-methylpent-4-enoate
PubChem CID11447973
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-benzoyl-3-methylpent-4-enoate
SMILESC=CC(C)C(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-11(3)13(15(17)18-5-2)14(16)12-9-7-6-8-10-12/h4,6-11,13H,1,5H2,2-3H3
InChIKeyCAFWDDWFHPWPBE-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
CID 134956496
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
CID 12814273
ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
CID 134842010
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
CID 15921970
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
CID 102170302
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3-methylpent-4-enoate?
The IUPAC name of ethyl 2-benzoyl-3-methylpent-4-enoate (CID 11447973) is ethyl 2-benzoyl-3-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-benzoyl-3-methylpent-4-enoate?
The canonical SMILES for ethyl 2-benzoyl-3-methylpent-4-enoate is C=CC(C)C(C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-3-methylpent-4-enoate?
The InChIKey is CAFWDDWFHPWPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-11(3)13(15(17)18-5-2)14(16)12-9-7-6-8-10-12/h4,6-11,13H,1,5H2,2-3H3.
What are the key properties of ethyl 2-benzoyl-3-methylpent-4-enoate?
ethyl 2-benzoyl-3-methylpent-4-enoate has a molecular weight of 246.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3-methylpent-4-enoate is sourced from PubChem (CID 11447973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).