ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate

C12H16O4 — CID 10632895

IUPACethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate
SMILESC/C=C/C=C/C(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-4-6-7-8-10(14)11(9(3)13)12(15)16-5-2/h4,6-8,11H,5H2,1-3H3/b6-4+,8-7+
InChIKeyYCGTYCLKYUNKRN-GFGVWQOPSA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds6

About ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate

ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate (PubChem CID 10632895) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate
PubChem CID10632895
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate
SMILESC/C=C/C=C/C(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-4-6-7-8-10(14)11(9(3)13)12(15)16-5-2/h4,6-8,11H,5H2,1-3H3/b6-4+,8-7+
InChIKeyYCGTYCLKYUNKRN-GFGVWQOPSA-N
XLogP1.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate?
The IUPAC name of ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate (CID 10632895) is ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate.
What is the SMILES notation for ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate?
The canonical SMILES for ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate is C/C=C/C=C/C(=O)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate?
The InChIKey is YCGTYCLKYUNKRN-GFGVWQOPSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-6-7-8-10(14)11(9(3)13)12(15)16-5-2/h4,6-8,11H,5H2,1-3H3/b6-4+,8-7+.
What are the key properties of ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate?
ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate has a molecular weight of 224.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate is sourced from PubChem (CID 10632895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).