6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one

C7H12O3 — CID 58113086

IUPAC6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one
SMILESC=CC(=O)CC(CO)CO
InChIInChI=1S/C7H12O3/c1-2-7(10)3-6(4-8)5-9/h2,6,8-9H,1,3-5H2
InChIKeyKUSNXJFNCJUQIL-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.27
Rot. Bonds5

About 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one

6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one (PubChem CID 58113086) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one.

Molecular Properties

Compound Name6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one
PubChem CID58113086
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one
SMILESC=CC(=O)CC(CO)CO
InChIInChI=1S/C7H12O3/c1-2-7(10)3-6(4-8)5-9/h2,6,8-9H,1,3-5H2
InChIKeyKUSNXJFNCJUQIL-UHFFFAOYSA-N
XLogP-0.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.27
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 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one?
The IUPAC name of 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one (CID 58113086) is 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one.
What is the SMILES notation for 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one?
The canonical SMILES for 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one is C=CC(=O)CC(CO)CO.
What is the InChIKey of 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one?
The InChIKey is KUSNXJFNCJUQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-7(10)3-6(4-8)5-9/h2,6,8-9H,1,3-5H2.
What are the key properties of 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one?
6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one has a molecular weight of 144.17 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(hydroxymethyl)hex-1-en-3-one is sourced from PubChem (CID 58113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).