ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate

C13H18O4 — CID 143067610

IUPACethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate
SMILESC=C(OC)/C(=C\C=C/C)C(=O)CC(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-7-8-11(10(3)16-4)12(14)9-13(15)17-6-2/h5,7-8H,3,6,9H2,1-2,4H3/b7-5-,11-8+
InChIKeyPMCVXFJWPVHIAM-UKJSTWFMSA-N
MW238.28 g/mol
LogP2.17
Rot. Bonds7

About ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate

ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate (PubChem CID 143067610) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate
PubChem CID143067610
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate
SMILESC=C(OC)/C(=C\C=C/C)C(=O)CC(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-7-8-11(10(3)16-4)12(14)9-13(15)17-6-2/h5,7-8H,3,6,9H2,1-2,4H3/b7-5-,11-8+
InChIKeyPMCVXFJWPVHIAM-UKJSTWFMSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate?
The IUPAC name of ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate (CID 143067610) is ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate.
What is the SMILES notation for ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate?
The canonical SMILES for ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate is C=C(OC)/C(=C\C=C/C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate?
The InChIKey is PMCVXFJWPVHIAM-UKJSTWFMSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-7-8-11(10(3)16-4)12(14)9-13(15)17-6-2/h5,7-8H,3,6,9H2,1-2,4H3/b7-5-,11-8+.
What are the key properties of ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate?
ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate has a molecular weight of 238.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate is sourced from PubChem (CID 143067610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).