4-hydroxypent-1-en-3-one

C5H8O2 — CID 12006600

IUPAC4-hydroxypent-1-en-3-one
SMILESC=CC(=O)C(C)O
InChIInChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3-4,6H,1H2,2H3
InChIKeyNFMJLRWCAGAETO-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.12
Rot. Bonds2

About 4-hydroxypent-1-en-3-one

4-hydroxypent-1-en-3-one (PubChem CID 12006600) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 4-hydroxypent-1-en-3-one.

Molecular Properties

Compound Name4-hydroxypent-1-en-3-one
PubChem CID12006600
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name4-hydroxypent-1-en-3-one
SMILESC=CC(=O)C(C)O
InChIInChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3-4,6H,1H2,2H3
InChIKeyNFMJLRWCAGAETO-UHFFFAOYSA-N
XLogP0.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hydroxypent-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 4-hydroxypent-1-en-3-one?
The IUPAC name of 4-hydroxypent-1-en-3-one (CID 12006600) is 4-hydroxypent-1-en-3-one.
What is the SMILES notation for 4-hydroxypent-1-en-3-one?
The canonical SMILES for 4-hydroxypent-1-en-3-one is C=CC(=O)C(C)O.
What is the InChIKey of 4-hydroxypent-1-en-3-one?
The InChIKey is NFMJLRWCAGAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3-4,6H,1H2,2H3.
What are the key properties of 4-hydroxypent-1-en-3-one?
4-hydroxypent-1-en-3-one has a molecular weight of 100.12 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-1-en-3-one is sourced from PubChem (CID 12006600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).