2-methylprop-1-ene-1,3-diol

C4H8O2 — CID 73454922

IUPAC2-methylprop-1-ene-1,3-diol
SMILESCC(=CO)CO
InChIInChI=1S/C4H8O2/c1-4(2-5)3-6/h2,5-6H,3H2,1H3
InChIKeyBFDGJIBEQVHHLT-UHFFFAOYSA-N
MW88.11 g/mol
LogP0.44
Rot. Bonds1

About 2-methylprop-1-ene-1,3-diol

2-methylprop-1-ene-1,3-diol (PubChem CID 73454922) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is 2-methylprop-1-ene-1,3-diol.

Molecular Properties

Compound Name2-methylprop-1-ene-1,3-diol
PubChem CID73454922
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name2-methylprop-1-ene-1,3-diol
SMILESCC(=CO)CO
InChIInChI=1S/C4H8O2/c1-4(2-5)3-6/h2,5-6H,3H2,1H3
InChIKeyBFDGJIBEQVHHLT-UHFFFAOYSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-methylprop-1-ene-1,3-diol 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-methylprop-1-ene-1,3-diol?
The IUPAC name of 2-methylprop-1-ene-1,3-diol (CID 73454922) is 2-methylprop-1-ene-1,3-diol.
What is the SMILES notation for 2-methylprop-1-ene-1,3-diol?
The canonical SMILES for 2-methylprop-1-ene-1,3-diol is CC(=CO)CO.
What is the InChIKey of 2-methylprop-1-ene-1,3-diol?
The InChIKey is BFDGJIBEQVHHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2/c1-4(2-5)3-6/h2,5-6H,3H2,1H3.
What are the key properties of 2-methylprop-1-ene-1,3-diol?
2-methylprop-1-ene-1,3-diol has a molecular weight of 88.11 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene-1,3-diol is sourced from PubChem (CID 73454922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).