ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate

C11H16O3 — CID 10921455

IUPACethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate
SMILESCCOC(=O)CC(=O)/C=C/C=C(C)C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h5-7H,4,8H2,1-3H3/b7-5+
InChIKeyDBKSOZFQPBIOPM-FNORWQNLSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds5

About ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate

ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate (PubChem CID 10921455) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate
PubChem CID10921455
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate
SMILESCCOC(=O)CC(=O)/C=C/C=C(C)C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h5-7H,4,8H2,1-3H3/b7-5+
InChIKeyDBKSOZFQPBIOPM-FNORWQNLSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate?
The IUPAC name of ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate (CID 10921455) is ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate.
What is the SMILES notation for ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate?
The canonical SMILES for ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate is CCOC(=O)CC(=O)/C=C/C=C(C)C.
What is the InChIKey of ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate?
The InChIKey is DBKSOZFQPBIOPM-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h5-7H,4,8H2,1-3H3/b7-5+.
What are the key properties of ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate?
ethyl (4E)-7-methyl-3-oxoocta-4,6-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 ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate is sourced from PubChem (CID 10921455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).