ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate

C15H18O3 — CID 101492463

IUPACethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
SMILESCCOC(=O)/C(C)=C(/CC(C)=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-18-15(17)12(3)14(10-11(2)16)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3/b14-12-
InChIKeyLYPIAGIWJUBSOC-OWBHPGMISA-N
MW246.31 g/mol
LogP3.00
Rot. Bonds5

About ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate

ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate (PubChem CID 101492463) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
PubChem CID101492463
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
SMILESCCOC(=O)/C(C)=C(/CC(C)=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-18-15(17)12(3)14(10-11(2)16)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3/b14-12-
InChIKeyLYPIAGIWJUBSOC-OWBHPGMISA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
CID 103465005
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
CID 131879018
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
[(E)-5-oxo-3-phenylhex-2-en-2-yl] acetate
CID 5372893
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate (CID 101492463) is ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate is CCOC(=O)/C(C)=C(/CC(C)=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate?
The InChIKey is LYPIAGIWJUBSOC-OWBHPGMISA-N. The full InChI is InChI=1S/C15H18O3/c1-4-18-15(17)12(3)14(10-11(2)16)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3/b14-12-.
What are the key properties of ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate?
ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate has a molecular weight of 246.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate is sourced from PubChem (CID 101492463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).