ethyl 2-ethylidene-3-oxohept-6-enoate

C11H16O3 — CID 71427757

IUPACethyl 2-ethylidene-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(=CC)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-7-8-10(12)9(5-2)11(13)14-6-3/h4-5H,1,6-8H2,2-3H3
InChIKeyFDFJITIHYKYRTM-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-ethylidene-3-oxohept-6-enoate

ethyl 2-ethylidene-3-oxohept-6-enoate (PubChem CID 71427757) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-ethylidene-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3-oxohept-6-enoate
PubChem CID71427757
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-ethylidene-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(=CC)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-7-8-10(12)9(5-2)11(13)14-6-3/h4-5H,1,6-8H2,2-3H3
InChIKeyFDFJITIHYKYRTM-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylidene-3-oxohept-6-enoate?
The IUPAC name of ethyl 2-ethylidene-3-oxohept-6-enoate (CID 71427757) is ethyl 2-ethylidene-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 2-ethylidene-3-oxohept-6-enoate?
The canonical SMILES for ethyl 2-ethylidene-3-oxohept-6-enoate is C=CCCC(=O)C(=CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylidene-3-oxohept-6-enoate?
The InChIKey is FDFJITIHYKYRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-7-8-10(12)9(5-2)11(13)14-6-3/h4-5H,1,6-8H2,2-3H3.
What are the key properties of ethyl 2-ethylidene-3-oxohept-6-enoate?
ethyl 2-ethylidene-3-oxohept-6-enoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3-oxohept-6-enoate is sourced from PubChem (CID 71427757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).