4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid

C8H8Cl2O2 — CID 174451761

IUPAC4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid
SMILESC=C(Cl)C(C(=C)Cl)=C(C)C(=O)O
InChIInChI=1S/C8H8Cl2O2/c1-4(8(11)12)7(5(2)9)6(3)10/h2-3H2,1H3,(H,11,12)
InChIKeyLRKOZTZSYPUTMF-UHFFFAOYSA-N
MW207.06 g/mol
LogP2.89
Rot. Bonds3

About 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid

4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid (PubChem CID 174451761) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid
PubChem CID174451761
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid
SMILESC=C(Cl)C(C(=C)Cl)=C(C)C(=O)O
InChIInChI=1S/C8H8Cl2O2/c1-4(8(11)12)7(5(2)9)6(3)10/h2-3H2,1H3,(H,11,12)
InChIKeyLRKOZTZSYPUTMF-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid 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 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid?
The IUPAC name of 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid (CID 174451761) is 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid is C=C(Cl)C(C(=C)Cl)=C(C)C(=O)O.
What is the InChIKey of 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid?
The InChIKey is LRKOZTZSYPUTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c1-4(8(11)12)7(5(2)9)6(3)10/h2-3H2,1H3,(H,11,12).
What are the key properties of 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid?
4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid has a molecular weight of 207.06 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 174451761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).