diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate

C19H24O5 — CID 139213913

IUPACdiethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate
SMILESCC/C=C(/CC(=O)c1ccccc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24O5/c1-4-10-15(13-16(20)14-11-8-7-9-12-14)17(18(21)23-5-2)19(22)24-6-3/h7-12,17H,4-6,13H2,1-3H3/b15-10-
InChIKeyGTWVGHQUWUHJQI-GDNBJRDFSA-N
MW332.40 g/mol
LogP3.34
Rot. Bonds9

About diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate

diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate (PubChem CID 139213913) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate
PubChem CID139213913
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namediethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate
SMILESCC/C=C(/CC(=O)c1ccccc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24O5/c1-4-10-15(13-16(20)14-11-8-7-9-12-14)17(18(21)23-5-2)19(22)24-6-3/h7-12,17H,4-6,13H2,1-3H3/b15-10-
InChIKeyGTWVGHQUWUHJQI-GDNBJRDFSA-N
XLogP3.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate
CID 2069021
CID 6332799
CID 6332799
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
ethyl 2-phenylpent-2-enoate
CID 148550128
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
ethyl 2-(2-benzoylhydrazinyl)propanoate
CID 19432092
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate (CID 139213913) is diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate is CC/C=C(/CC(=O)c1ccccc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate?
The InChIKey is GTWVGHQUWUHJQI-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-10-15(13-16(20)14-11-8-7-9-12-14)17(18(21)23-5-2)19(22)24-6-3/h7-12,17H,4-6,13H2,1-3H3/b15-10-.
What are the key properties of diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate?
diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate has a molecular weight of 332.40 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate is sourced from PubChem (CID 139213913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).