ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate

C13H18O3 — CID 71427754

IUPACethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate
SMILESC=CC(=C)CCC(=O)C(=CC)C(=O)OCC
InChIInChI=1S/C13H18O3/c1-5-10(4)8-9-12(14)11(6-2)13(15)16-7-3/h5-6H,1,4,7-9H2,2-3H3
InChIKeyZTSRRJAEUXNJQG-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.59
Rot. Bonds7

About ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate

ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate (PubChem CID 71427754) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate
PubChem CID71427754
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate
SMILESC=CC(=C)CCC(=O)C(=CC)C(=O)OCC
InChIInChI=1S/C13H18O3/c1-5-10(4)8-9-12(14)11(6-2)13(15)16-7-3/h5-6H,1,4,7-9H2,2-3H3
InChIKeyZTSRRJAEUXNJQG-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.59
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': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate 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 2-ethylidene-6-methylidene-3-oxooct-7-enoate?
The IUPAC name of ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate (CID 71427754) is ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate.
What is the SMILES notation for ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate?
The canonical SMILES for ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate is C=CC(=C)CCC(=O)C(=CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate?
The InChIKey is ZTSRRJAEUXNJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-10(4)8-9-12(14)11(6-2)13(15)16-7-3/h5-6H,1,4,7-9H2,2-3H3.
What are the key properties of ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate?
ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-6-methylidene-3-oxooct-7-enoate is sourced from PubChem (CID 71427754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).