methyl (2E,4Z)-4-acetylocta-2,4-dienoate

C11H16O3 — CID 46832768

IUPACmethyl (2E,4Z)-4-acetylocta-2,4-dienoate
SMILESCCC/C=C(/C=C/C(=O)OC)C(C)=O
InChIInChI=1S/C11H16O3/c1-4-5-6-10(9(2)12)7-8-11(13)14-3/h6-8H,4-5H2,1-3H3/b8-7+,10-6-
InChIKeyPEWZIEQJXSUCMC-BGDUUMEQSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds5

About methyl (2E,4Z)-4-acetylocta-2,4-dienoate

methyl (2E,4Z)-4-acetylocta-2,4-dienoate (PubChem CID 46832768) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (2E,4Z)-4-acetylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-acetylocta-2,4-dienoate
PubChem CID46832768
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (2E,4Z)-4-acetylocta-2,4-dienoate
SMILESCCC/C=C(/C=C/C(=O)OC)C(C)=O
InChIInChI=1S/C11H16O3/c1-4-5-6-10(9(2)12)7-8-11(13)14-3/h6-8H,4-5H2,1-3H3/b8-7+,10-6-
InChIKeyPEWZIEQJXSUCMC-BGDUUMEQSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
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 methyl (2E,4Z)-4-acetylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-acetylocta-2,4-dienoate (CID 46832768) is methyl (2E,4Z)-4-acetylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-acetylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-acetylocta-2,4-dienoate is CCC/C=C(/C=C/C(=O)OC)C(C)=O.
What is the InChIKey of methyl (2E,4Z)-4-acetylocta-2,4-dienoate?
The InChIKey is PEWZIEQJXSUCMC-BGDUUMEQSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-10(9(2)12)7-8-11(13)14-3/h6-8H,4-5H2,1-3H3/b8-7+,10-6-.
What are the key properties of methyl (2E,4Z)-4-acetylocta-2,4-dienoate?
methyl (2E,4Z)-4-acetylocta-2,4-dienoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-acetylocta-2,4-dienoate is sourced from PubChem (CID 46832768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).