methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate

C11H14O3 — CID 10559713

IUPACmethyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
SMILESCOC(=O)C(/C=C/C=C(C)C)=C/C=O
InChIInChI=1S/C11H14O3/c1-9(2)5-4-6-10(7-8-12)11(13)14-3/h4-8H,1-3H3/b6-4+,10-7+
InChIKeyQYYAQJULLWYZSL-AGLLBGTNSA-N
MW194.23 g/mol
LogP1.81
Rot. Bonds4

About methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate

methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate (PubChem CID 10559713) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
PubChem CID10559713
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
SMILESCOC(=O)C(/C=C/C=C(C)C)=C/C=O
InChIInChI=1S/C11H14O3/c1-9(2)5-4-6-10(7-8-12)11(13)14-3/h4-8H,1-3H3/b6-4+,10-7+
InChIKeyQYYAQJULLWYZSL-AGLLBGTNSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
The IUPAC name of methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate (CID 10559713) is methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
The canonical SMILES for methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate is COC(=O)C(/C=C/C=C(C)C)=C/C=O.
What is the InChIKey of methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
The InChIKey is QYYAQJULLWYZSL-AGLLBGTNSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(2)5-4-6-10(7-8-12)11(13)14-3/h4-8H,1-3H3/b6-4+,10-7+.
What are the key properties of methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate has a molecular weight of 194.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E)-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate is sourced from PubChem (CID 10559713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).