ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate

C11H17ClO3 — CID 133064044

IUPACethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate
SMILESCCCC(=O)C(CC=CCl)C(=O)OCC
InChIInChI=1S/C11H17ClO3/c1-3-6-10(13)9(7-5-8-12)11(14)15-4-2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyIYCHYGORYPYUAR-UHFFFAOYSA-N
MW232.71 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate

ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate (PubChem CID 133064044) has the molecular formula C11H17ClO3 and a molecular weight of 232.71 g/mol. Its IUPAC name is ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate
PubChem CID133064044
Molecular FormulaC11H17ClO3
Molecular Weight232.71 g/mol
Exact Mass232.09
IUPAC Nameethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate
SMILESCCCC(=O)C(CC=CCl)C(=O)OCC
InChIInChI=1S/C11H17ClO3/c1-3-6-10(13)9(7-5-8-12)11(14)15-4-2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyIYCHYGORYPYUAR-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate?
The IUPAC name of ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate (CID 133064044) is ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate.
What is the SMILES notation for ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate?
The canonical SMILES for ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate is CCCC(=O)C(CC=CCl)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate?
The InChIKey is IYCHYGORYPYUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO3/c1-3-6-10(13)9(7-5-8-12)11(14)15-4-2/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate?
ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate has a molecular weight of 232.71 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloroprop-2-enyl)-3-oxohexanoate is sourced from PubChem (CID 133064044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).