[(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate

C10H15ClO3 — CID 135179832

IUPAC[(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate
SMILESCCC(=O)OC(C)/C(Cl)=C(/C)C(C)=O
InChIInChI=1S/C10H15ClO3/c1-5-9(13)14-8(4)10(11)6(2)7(3)12/h8H,5H2,1-4H3/b10-6+
InChIKeyNITJABYMZSNYGJ-UXBLZVDNSA-N
MW218.68 g/mol
LogP2.43
Rot. Bonds4

About [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate

[(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate (PubChem CID 135179832) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate.

Molecular Properties

Compound Name[(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate
PubChem CID135179832
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name[(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate
SMILESCCC(=O)OC(C)/C(Cl)=C(/C)C(C)=O
InChIInChI=1S/C10H15ClO3/c1-5-9(13)14-8(4)10(11)6(2)7(3)12/h8H,5H2,1-4H3/b10-6+
InChIKeyNITJABYMZSNYGJ-UXBLZVDNSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate 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 [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate?
The IUPAC name of [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate (CID 135179832) is [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate.
What is the SMILES notation for [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate?
The canonical SMILES for [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate is CCC(=O)OC(C)/C(Cl)=C(/C)C(C)=O.
What is the InChIKey of [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate?
The InChIKey is NITJABYMZSNYGJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-5-9(13)14-8(4)10(11)6(2)7(3)12/h8H,5H2,1-4H3/b10-6+.
What are the key properties of [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate?
[(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate has a molecular weight of 218.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloro-4-methyl-5-oxohex-3-en-2-yl] propanoate is sourced from PubChem (CID 135179832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).