2,2-dichloro-3-methylpent-4-enoic acid

C6H8Cl2O2 — CID 13085130

IUPAC2,2-dichloro-3-methylpent-4-enoic acid
SMILESC=CC(C)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C6H8Cl2O2/c1-3-4(2)6(7,8)5(9)10/h3-4H,1H2,2H3,(H,9,10)
InChIKeyHRDOJGRUQNJOKI-UHFFFAOYSA-N
MW183.03 g/mol
LogP2.07
Rot. Bonds3

About 2,2-dichloro-3-methylpent-4-enoic acid

2,2-dichloro-3-methylpent-4-enoic acid (PubChem CID 13085130) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is 2,2-dichloro-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name2,2-dichloro-3-methylpent-4-enoic acid
PubChem CID13085130
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Name2,2-dichloro-3-methylpent-4-enoic acid
SMILESC=CC(C)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C6H8Cl2O2/c1-3-4(2)6(7,8)5(9)10/h3-4H,1H2,2H3,(H,9,10)
InChIKeyHRDOJGRUQNJOKI-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-3-methylpent-4-enoic 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 2,2-dichloro-3-methylpent-4-enoic acid?
The IUPAC name of 2,2-dichloro-3-methylpent-4-enoic acid (CID 13085130) is 2,2-dichloro-3-methylpent-4-enoic acid.
What is the SMILES notation for 2,2-dichloro-3-methylpent-4-enoic acid?
The canonical SMILES for 2,2-dichloro-3-methylpent-4-enoic acid is C=CC(C)C(Cl)(Cl)C(=O)O.
What is the InChIKey of 2,2-dichloro-3-methylpent-4-enoic acid?
The InChIKey is HRDOJGRUQNJOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c1-3-4(2)6(7,8)5(9)10/h3-4H,1H2,2H3,(H,9,10).
What are the key properties of 2,2-dichloro-3-methylpent-4-enoic acid?
2,2-dichloro-3-methylpent-4-enoic acid has a molecular weight of 183.03 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-methylpent-4-enoic acid is sourced from PubChem (CID 13085130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).