ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate

C14H14O4 — CID 5374346

IUPACethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H14O4/c1-2-18-14(17)13(16)10-12(15)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeyZYTPZSVMXSYIFE-CMDGGOBGSA-N
MW246.26 g/mol
LogP1.79
Rot. Bonds6

About ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate

ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate (PubChem CID 5374346) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
PubChem CID5374346
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H14O4/c1-2-18-14(17)13(16)10-12(15)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeyZYTPZSVMXSYIFE-CMDGGOBGSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl (E,3E)-3-benzylidene-5-phenylpent-4-enoate
CID 101488319
ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate?
The IUPAC name of ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate (CID 5374346) is ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate.
What is the SMILES notation for ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate?
The canonical SMILES for ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate is CCOC(=O)C(=O)CC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate?
The InChIKey is ZYTPZSVMXSYIFE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-18-14(17)13(16)10-12(15)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+.
What are the key properties of ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate?
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate has a molecular weight of 246.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate is sourced from PubChem (CID 5374346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).