2-hydroxybutanedial;propane

C7H14O3 — CID 88838865

IUPAC2-hydroxybutanedial;propane
SMILESCCC.O=CCC(O)C=O
InChIInChI=1S/C4H6O3.C3H8/c5-2-1-4(7)3-6;1-3-2/h2-4,7H,1H2;3H2,1-2H3
InChIKeyBEPKBCGFDPMPQW-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.55
Rot. Bonds3

About 2-hydroxybutanedial;propane

2-hydroxybutanedial;propane (PubChem CID 88838865) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-hydroxybutanedial;propane.

Molecular Properties

Compound Name2-hydroxybutanedial;propane
PubChem CID88838865
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-hydroxybutanedial;propane
SMILESCCC.O=CCC(O)C=O
InChIInChI=1S/C4H6O3.C3H8/c5-2-1-4(7)3-6;1-3-2/h2-4,7H,1H2;3H2,1-2H3
InChIKeyBEPKBCGFDPMPQW-UHFFFAOYSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxybutanedial;propane 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-hydroxybutanedial;propane?
The IUPAC name of 2-hydroxybutanedial;propane (CID 88838865) is 2-hydroxybutanedial;propane.
What is the SMILES notation for 2-hydroxybutanedial;propane?
The canonical SMILES for 2-hydroxybutanedial;propane is CCC.O=CCC(O)C=O.
What is the InChIKey of 2-hydroxybutanedial;propane?
The InChIKey is BEPKBCGFDPMPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C3H8/c5-2-1-4(7)3-6;1-3-2/h2-4,7H,1H2;3H2,1-2H3.
What are the key properties of 2-hydroxybutanedial;propane?
2-hydroxybutanedial;propane has a molecular weight of 146.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedial;propane is sourced from PubChem (CID 88838865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).