ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate

C9H11ClO3 — CID 139939995

IUPACethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate
SMILESC=C(C)/C(Cl)=C/C(=O)C(=O)OCC
InChIInChI=1S/C9H11ClO3/c1-4-13-9(12)8(11)5-7(10)6(2)3/h5H,2,4H2,1,3H3/b7-5-
InChIKeyONCLSBGEUNQPDI-ALCCZGGFSA-N
MW202.64 g/mol
LogP1.82
Rot. Bonds4

About ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate

ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate (PubChem CID 139939995) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate
PubChem CID139939995
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Nameethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate
SMILESC=C(C)/C(Cl)=C/C(=O)C(=O)OCC
InChIInChI=1S/C9H11ClO3/c1-4-13-9(12)8(11)5-7(10)6(2)3/h5H,2,4H2,1,3H3/b7-5-
InChIKeyONCLSBGEUNQPDI-ALCCZGGFSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate 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 (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate?
The IUPAC name of ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate (CID 139939995) is ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate.
What is the SMILES notation for ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate?
The canonical SMILES for ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate is C=C(C)/C(Cl)=C/C(=O)C(=O)OCC.
What is the InChIKey of ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate?
The InChIKey is ONCLSBGEUNQPDI-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-4-13-9(12)8(11)5-7(10)6(2)3/h5H,2,4H2,1,3H3/b7-5-.
What are the key properties of ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate?
ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate has a molecular weight of 202.64 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate is sourced from PubChem (CID 139939995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).