ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate

C15H16O4 — CID 14222370

IUPACethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
SMILESCCOC(=O)CC(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H16O4/c1-2-19-15(18)11-14(17)10-13(16)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3/b9-8+
InChIKeySDIGXWKXKYTQTL-CMDGGOBGSA-N
MW260.29 g/mol
LogP2.18
Rot. Bonds7

About ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate

ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate (PubChem CID 14222370) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
PubChem CID14222370
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
SMILESCCOC(=O)CC(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H16O4/c1-2-19-15(18)11-14(17)10-13(16)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3/b9-8+
InChIKeySDIGXWKXKYTQTL-CMDGGOBGSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl (E,3E)-3-benzylidene-5-phenylpent-4-enoate
CID 101488319
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
CID 54174182
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
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 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate?
The IUPAC name of ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate (CID 14222370) is ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate.
What is the SMILES notation for ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate?
The canonical SMILES for ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate is CCOC(=O)CC(=O)CC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate?
The InChIKey is SDIGXWKXKYTQTL-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-19-15(18)11-14(17)10-13(16)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate?
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate has a molecular weight of 260.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate is sourced from PubChem (CID 14222370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).