[(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate

C12H14O3 — CID 126714788

IUPAC[(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate
SMILESC=C/C=C\C(=C/C)C(=O)COC(=O)C=C
InChIInChI=1S/C12H14O3/c1-4-7-8-10(5-2)11(13)9-15-12(14)6-3/h4-8H,1,3,9H2,2H3/b8-7-,10-5+
InChIKeySXGZSLOKRRUJRS-GBLFQTLVSA-N
MW206.24 g/mol
LogP1.97
Rot. Bonds6

About [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate

[(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate (PubChem CID 126714788) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate.

Molecular Properties

Compound Name[(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate
PubChem CID126714788
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate
SMILESC=C/C=C\C(=C/C)C(=O)COC(=O)C=C
InChIInChI=1S/C12H14O3/c1-4-7-8-10(5-2)11(13)9-15-12(14)6-3/h4-8H,1,3,9H2,2H3/b8-7-,10-5+
InChIKeySXGZSLOKRRUJRS-GBLFQTLVSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate?
The IUPAC name of [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate (CID 126714788) is [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate.
What is the SMILES notation for [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate?
The canonical SMILES for [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate is C=C/C=C\C(=C/C)C(=O)COC(=O)C=C.
What is the InChIKey of [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate?
The InChIKey is SXGZSLOKRRUJRS-GBLFQTLVSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-7-8-10(5-2)11(13)9-15-12(14)6-3/h4-8H,1,3,9H2,2H3/b8-7-,10-5+.
What are the key properties of [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate?
[(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate has a molecular weight of 206.24 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate is sourced from PubChem (CID 126714788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).