ethyl 2,4-dimethylidene-5-oxohexanoate

C10H14O3 — CID 11116678

IUPACethyl 2,4-dimethylidene-5-oxohexanoate
SMILESC=C(CC(=C)C(=O)OCC)C(C)=O
InChIInChI=1S/C10H14O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h2-3,5-6H2,1,4H3
InChIKeyAVMZAPFOEWRYPD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.64
Rot. Bonds5

About ethyl 2,4-dimethylidene-5-oxohexanoate

ethyl 2,4-dimethylidene-5-oxohexanoate (PubChem CID 11116678) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2,4-dimethylidene-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,4-dimethylidene-5-oxohexanoate
PubChem CID11116678
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2,4-dimethylidene-5-oxohexanoate
SMILESC=C(CC(=C)C(=O)OCC)C(C)=O
InChIInChI=1S/C10H14O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h2-3,5-6H2,1,4H3
InChIKeyAVMZAPFOEWRYPD-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethylidene-5-oxohexanoate?
The IUPAC name of ethyl 2,4-dimethylidene-5-oxohexanoate (CID 11116678) is ethyl 2,4-dimethylidene-5-oxohexanoate.
What is the SMILES notation for ethyl 2,4-dimethylidene-5-oxohexanoate?
The canonical SMILES for ethyl 2,4-dimethylidene-5-oxohexanoate is C=C(CC(=C)C(=O)OCC)C(C)=O.
What is the InChIKey of ethyl 2,4-dimethylidene-5-oxohexanoate?
The InChIKey is AVMZAPFOEWRYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h2-3,5-6H2,1,4H3.
What are the key properties of ethyl 2,4-dimethylidene-5-oxohexanoate?
ethyl 2,4-dimethylidene-5-oxohexanoate has a molecular weight of 182.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethylidene-5-oxohexanoate is sourced from PubChem (CID 11116678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).