3,3-dichloro-2-methylidenebutanoic acid

C5H6Cl2O2 — CID 19901725

IUPAC3,3-dichloro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)(Cl)Cl
InChIInChI=1S/C5H6Cl2O2/c1-3(4(8)9)5(2,6)7/h1H2,2H3,(H,8,9)
InChIKeyCXNKPYXNFNHCRZ-UHFFFAOYSA-N
MW169.01 g/mol
LogP1.82
Rot. Bonds2

About 3,3-dichloro-2-methylidenebutanoic acid

3,3-dichloro-2-methylidenebutanoic acid (PubChem CID 19901725) has the molecular formula C5H6Cl2O2 and a molecular weight of 169.01 g/mol. Its IUPAC name is 3,3-dichloro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3,3-dichloro-2-methylidenebutanoic acid
PubChem CID19901725
Molecular FormulaC5H6Cl2O2
Molecular Weight169.01 g/mol
Exact Mass167.97
IUPAC Name3,3-dichloro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)(Cl)Cl
InChIInChI=1S/C5H6Cl2O2/c1-3(4(8)9)5(2,6)7/h1H2,2H3,(H,8,9)
InChIKeyCXNKPYXNFNHCRZ-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.01
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dichloro-2-methylidenebutanoic 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 3,3-dichloro-2-methylidenebutanoic acid?
The IUPAC name of 3,3-dichloro-2-methylidenebutanoic acid (CID 19901725) is 3,3-dichloro-2-methylidenebutanoic acid.
What is the SMILES notation for 3,3-dichloro-2-methylidenebutanoic acid?
The canonical SMILES for 3,3-dichloro-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2-methylidenebutanoic acid?
The InChIKey is CXNKPYXNFNHCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O2/c1-3(4(8)9)5(2,6)7/h1H2,2H3,(H,8,9).
What are the key properties of 3,3-dichloro-2-methylidenebutanoic acid?
3,3-dichloro-2-methylidenebutanoic acid has a molecular weight of 169.01 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-methylidenebutanoic acid is sourced from PubChem (CID 19901725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).