5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one

C6H10O3 — CID 175230003

IUPAC5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one
SMILESC=CC(=O)C(CO)CO
InChIInChI=1S/C6H10O3/c1-2-6(9)5(3-7)4-8/h2,5,7-8H,1,3-4H2
InChIKeyFKLCFWGOGNURAL-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.66
Rot. Bonds4

About 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one

5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one (PubChem CID 175230003) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one
PubChem CID175230003
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one
SMILESC=CC(=O)C(CO)CO
InChIInChI=1S/C6H10O3/c1-2-6(9)5(3-7)4-8/h2,5,7-8H,1,3-4H2
InChIKeyFKLCFWGOGNURAL-UHFFFAOYSA-N
XLogP-0.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one 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 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one?
The IUPAC name of 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one (CID 175230003) is 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one.
What is the SMILES notation for 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one?
The canonical SMILES for 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one is C=CC(=O)C(CO)CO.
What is the InChIKey of 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one?
The InChIKey is FKLCFWGOGNURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-6(9)5(3-7)4-8/h2,5,7-8H,1,3-4H2.
What are the key properties of 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one?
5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one has a molecular weight of 130.14 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(hydroxymethyl)pent-1-en-3-one is sourced from PubChem (CID 175230003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).