4,6-dihydroxyhex-1-en-3-one

C6H10O3 — CID 174516368

IUPAC4,6-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)CCO
InChIInChI=1S/C6H10O3/c1-2-5(8)6(9)3-4-7/h2,6-7,9H,1,3-4H2
InChIKeyAFBXGSIGOJNJGT-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.52
Rot. Bonds4

About 4,6-dihydroxyhex-1-en-3-one

4,6-dihydroxyhex-1-en-3-one (PubChem CID 174516368) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4,6-dihydroxyhex-1-en-3-one.

Molecular Properties

Compound Name4,6-dihydroxyhex-1-en-3-one
PubChem CID174516368
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4,6-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)CCO
InChIInChI=1S/C6H10O3/c1-2-5(8)6(9)3-4-7/h2,6-7,9H,1,3-4H2
InChIKeyAFBXGSIGOJNJGT-UHFFFAOYSA-N
XLogP-0.52
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 ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxyhex-1-en-3-one?
The IUPAC name of 4,6-dihydroxyhex-1-en-3-one (CID 174516368) is 4,6-dihydroxyhex-1-en-3-one.
What is the SMILES notation for 4,6-dihydroxyhex-1-en-3-one?
The canonical SMILES for 4,6-dihydroxyhex-1-en-3-one is C=CC(=O)C(O)CCO.
What is the InChIKey of 4,6-dihydroxyhex-1-en-3-one?
The InChIKey is AFBXGSIGOJNJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-5(8)6(9)3-4-7/h2,6-7,9H,1,3-4H2.
What are the key properties of 4,6-dihydroxyhex-1-en-3-one?
4,6-dihydroxyhex-1-en-3-one has a molecular weight of 130.14 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxyhex-1-en-3-one is sourced from PubChem (CID 174516368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).