1,3-dihydroxypent-4-en-2-one

C5H8O3 — CID 87592771

IUPAC1,3-dihydroxypent-4-en-2-one
SMILESC=CC(O)C(=O)CO
InChIInChI=1S/C5H8O3/c1-2-4(7)5(8)3-6/h2,4,6-7H,1,3H2
InChIKeyBWMDROIBEFNMOR-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.91
Rot. Bonds3

About 1,3-dihydroxypent-4-en-2-one

1,3-dihydroxypent-4-en-2-one (PubChem CID 87592771) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 1,3-dihydroxypent-4-en-2-one.

Molecular Properties

Compound Name1,3-dihydroxypent-4-en-2-one
PubChem CID87592771
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name1,3-dihydroxypent-4-en-2-one
SMILESC=CC(O)C(=O)CO
InChIInChI=1S/C5H8O3/c1-2-4(7)5(8)3-6/h2,4,6-7H,1,3H2
InChIKeyBWMDROIBEFNMOR-UHFFFAOYSA-N
XLogP-0.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-pent-1-en-4-one
CID 10307851
Hydroxymethyl 2-propenyl ketone
CID 53822679
4-Hydroxyhex-5-en-3-one
CID 17861469
4-Hydroxyhexa-1,5-dien-3-one
CID 20141857
3-Hydroxy-1-(3-hydroxy-2-oxopent-4-enoxy)pent-4-en-2-one
CID 57186355
2-Hydroxyhex-5-en-3-one
CID 57220467
1,3-Dihydroxyhex-5-en-2-one
CID 87106943
3,5-Dihydroxyhepta-1,6-dien-4-one
CID 87478670
3-Hydroxyhepta-1,6-dien-4-one
CID 173212429
3-Hydroxyhept-1-en-4-one
CID 174553425
(3R)-3-hydroxypent-4-en-2-one
CID 101237486
(3S)-3-hydroxypent-4-en-2-one
CID 130720659

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypent-4-en-2-one?
The IUPAC name of 1,3-dihydroxypent-4-en-2-one (CID 87592771) is 1,3-dihydroxypent-4-en-2-one.
What is the SMILES notation for 1,3-dihydroxypent-4-en-2-one?
The canonical SMILES for 1,3-dihydroxypent-4-en-2-one is C=CC(O)C(=O)CO.
What is the InChIKey of 1,3-dihydroxypent-4-en-2-one?
The InChIKey is BWMDROIBEFNMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-2-4(7)5(8)3-6/h2,4,6-7H,1,3H2.
What are the key properties of 1,3-dihydroxypent-4-en-2-one?
1,3-dihydroxypent-4-en-2-one has a molecular weight of 116.12 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypent-4-en-2-one is sourced from PubChem (CID 87592771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).