ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate

C14H22O3 — CID 143439459

IUPACethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)CC(=O)OCC.CC
InChIInChI=1S/C12H16O3.C2H6/c1-4-7-10(8-5-2)11(13)9-12(14)15-6-3;1-2/h4-5,7-8H,1,6,9H2,2-3H3;1-2H3/b8-5-,10-7+;
InChIKeyJSENTLBWRNKQGA-ABCYDXHISA-N
MW238.33 g/mol
LogP3.22
Rot. Bonds6

About ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate

ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate (PubChem CID 143439459) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate.

Molecular Properties

Compound Nameethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
PubChem CID143439459
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)CC(=O)OCC.CC
InChIInChI=1S/C12H16O3.C2H6/c1-4-7-10(8-5-2)11(13)9-12(14)15-6-3;1-2/h4-5,7-8H,1,6,9H2,2-3H3;1-2H3/b8-5-,10-7+;
InChIKeyJSENTLBWRNKQGA-ABCYDXHISA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate
CID 11805864
Ethyl 2-(7-oxocyclohepta-1,3,5-trien-1-yl)acetate
CID 13182764
(E)-Ethyl 3-oxohex-4-enoate
CID 11989256
ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate
CID 90857970
Ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
CID 142263806
methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate
CID 143055785
Methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
CID 143320526
diethyl 2-[(E)-5-oxohex-3-enyl]propanedioate
CID 10563017
(2e,4e)-Ethyl 7-methyl-3-oxo-4,6-octadienoate
CID 10921455
Ethyl 4-cyclopentylidene-3-oxobutanoate
CID 12590361
ethyl (4E)-4-methylhepta-4,6-dienoate
CID 13483539
Ethyl 2-ethylidene-3-oxohept-6-enoate
CID 71427757

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?
The IUPAC name of ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate (CID 143439459) is ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate.
What is the SMILES notation for ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?
The canonical SMILES for ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate is C=C/C=C(\C=C/C)C(=O)CC(=O)OCC.CC.
What is the InChIKey of ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?
The InChIKey is JSENTLBWRNKQGA-ABCYDXHISA-N. The full InChI is InChI=1S/C12H16O3.C2H6/c1-4-7-10(8-5-2)11(13)9-12(14)15-6-3;1-2/h4-5,7-8H,1,6,9H2,2-3H3;1-2H3/b8-5-,10-7+;.
What are the key properties of ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate?
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate has a molecular weight of 238.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate is sourced from PubChem (CID 143439459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).