ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate

C12H20O4 — CID 89358092

IUPACethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\C(OCC)OCC
InChIInChI=1S/C12H20O4/c1-4-14-11(13)9-7-8-10-12(15-5-2)16-6-3/h7-10,12H,4-6H2,1-3H3/b9-7-,10-8+
InChIKeyLVFKJVAGPVRHPL-FKJILZIQSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds8

About ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate

ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate (PubChem CID 89358092) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate
PubChem CID89358092
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\C(OCC)OCC
InChIInChI=1S/C12H20O4/c1-4-14-11(13)9-7-8-10-12(15-5-2)16-6-3/h7-10,12H,4-6H2,1-3H3/b9-7-,10-8+
InChIKeyLVFKJVAGPVRHPL-FKJILZIQSA-N
XLogP2.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate (CID 89358092) is ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate is CCOC(=O)/C=C\C=C\C(OCC)OCC.
What is the InChIKey of ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate?
The InChIKey is LVFKJVAGPVRHPL-FKJILZIQSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-14-11(13)9-7-8-10-12(15-5-2)16-6-3/h7-10,12H,4-6H2,1-3H3/b9-7-,10-8+.
What are the key properties of ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate?
ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate is sourced from PubChem (CID 89358092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).