ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate

C12H18O4 — CID 13463404

IUPACethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C(/C)C(C)=O)OCC
InChIInChI=1S/C12H18O4/c1-5-15-11(7-9(3)10(4)13)8-12(14)16-6-2/h7-8H,5-6H2,1-4H3/b9-7+,11-8+
InChIKeyNUOVSVOSGMDYPH-BIZFVBGRSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds6

About ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate

ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate (PubChem CID 13463404) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate
PubChem CID13463404
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C(/C)C(C)=O)OCC
InChIInChI=1S/C12H18O4/c1-5-15-11(7-9(3)10(4)13)8-12(14)16-6-2/h7-8H,5-6H2,1-4H3/b9-7+,11-8+
InChIKeyNUOVSVOSGMDYPH-BIZFVBGRSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl 3-hydroxybut-2-enoate
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CID 15441035
ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
CID 11074755
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate (CID 13463404) is ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate is CCOC(=O)/C=C(\C=C(/C)C(C)=O)OCC.
What is the InChIKey of ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate?
The InChIKey is NUOVSVOSGMDYPH-BIZFVBGRSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-15-11(7-9(3)10(4)13)8-12(14)16-6-2/h7-8H,5-6H2,1-4H3/b9-7+,11-8+.
What are the key properties of ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate?
ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate is sourced from PubChem (CID 13463404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).