2,2-dimethylpropanedioic acid;hydrochloride

C5H9ClO4 — CID 87713726

IUPAC2,2-dimethylpropanedioic acid;hydrochloride
SMILESCC(C)(C(=O)O)C(=O)O.Cl
InChIInChI=1S/C5H8O4.ClH/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);1H
InChIKeyAENFBWFOABXRQS-UHFFFAOYSA-N
MW168.58 g/mol
LogP0.60
Rot. Bonds2

About 2,2-dimethylpropanedioic acid;hydrochloride

2,2-dimethylpropanedioic acid;hydrochloride (PubChem CID 87713726) has the molecular formula C5H9ClO4 and a molecular weight of 168.58 g/mol. Its IUPAC name is 2,2-dimethylpropanedioic acid;hydrochloride.

Molecular Properties

Compound Name2,2-dimethylpropanedioic acid;hydrochloride
PubChem CID87713726
Molecular FormulaC5H9ClO4
Molecular Weight168.58 g/mol
Exact Mass168.02
IUPAC Name2,2-dimethylpropanedioic acid;hydrochloride
SMILESCC(C)(C(=O)O)C(=O)O.Cl
InChIInChI=1S/C5H8O4.ClH/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);1H
InChIKeyAENFBWFOABXRQS-UHFFFAOYSA-N
XLogP0.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanedioic acid;hydrochloride 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-dimethylpropanedioic acid;hydrochloride?
The IUPAC name of 2,2-dimethylpropanedioic acid;hydrochloride (CID 87713726) is 2,2-dimethylpropanedioic acid;hydrochloride.
What is the SMILES notation for 2,2-dimethylpropanedioic acid;hydrochloride?
The canonical SMILES for 2,2-dimethylpropanedioic acid;hydrochloride is CC(C)(C(=O)O)C(=O)O.Cl.
What is the InChIKey of 2,2-dimethylpropanedioic acid;hydrochloride?
The InChIKey is AENFBWFOABXRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.ClH/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);1H.
What are the key properties of 2,2-dimethylpropanedioic acid;hydrochloride?
2,2-dimethylpropanedioic acid;hydrochloride has a molecular weight of 168.58 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanedioic acid;hydrochloride is sourced from PubChem (CID 87713726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).