5-hydroxyhex-3-yn-2-one

C18H24O6 — CID 160903445

IUPAC5-hydroxyhex-3-yn-2-one
SMILESCC(=O)C#CC(C)O.CC(=O)C#CC(C)O.CC(=O)C#CC(C)O
InChIInChI=1S/3C6H8O2/c3*1-5(7)3-4-6(2)8/h3*5,7H,1-2H3
InChIKeySPUUQTYUXSJCQU-UHFFFAOYSA-N
MW336.38 g/mol
LogP-0.12
Rot. Bonds

About 5-hydroxyhex-3-yn-2-one

5-hydroxyhex-3-yn-2-one (PubChem CID 160903445) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-hydroxyhex-3-yn-2-one.

Molecular Properties

Compound Name5-hydroxyhex-3-yn-2-one
PubChem CID160903445
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name5-hydroxyhex-3-yn-2-one
SMILESCC(=O)C#CC(C)O.CC(=O)C#CC(C)O.CC(=O)C#CC(C)O
InChIInChI=1S/3C6H8O2/c3*1-5(7)3-4-6(2)8/h3*5,7H,1-2H3
InChIKeySPUUQTYUXSJCQU-UHFFFAOYSA-N
XLogP-0.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhex-3-yn-2-one?
The IUPAC name of 5-hydroxyhex-3-yn-2-one (CID 160903445) is 5-hydroxyhex-3-yn-2-one.
What is the SMILES notation for 5-hydroxyhex-3-yn-2-one?
The canonical SMILES for 5-hydroxyhex-3-yn-2-one is CC(=O)C#CC(C)O.CC(=O)C#CC(C)O.CC(=O)C#CC(C)O.
What is the InChIKey of 5-hydroxyhex-3-yn-2-one?
The InChIKey is SPUUQTYUXSJCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O2/c3*1-5(7)3-4-6(2)8/h3*5,7H,1-2H3.
What are the key properties of 5-hydroxyhex-3-yn-2-one?
5-hydroxyhex-3-yn-2-one has a molecular weight of 336.38 g/mol, XLogP of -0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhex-3-yn-2-one is sourced from PubChem (CID 160903445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).