1-hydroxyhex-1-en-3-one

C6H10O2 — CID 72747324

IUPAC1-hydroxyhex-1-en-3-one
SMILESCCCC(=O)C=CO
InChIInChI=1S/C6H10O2/c1-2-3-6(8)4-5-7/h4-5,7H,2-3H2,1H3
InChIKeySOUDXBIACXPOQF-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.43
Rot. Bonds3

About 1-hydroxyhex-1-en-3-one

1-hydroxyhex-1-en-3-one (PubChem CID 72747324) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 1-hydroxyhex-1-en-3-one.

Molecular Properties

Compound Name1-hydroxyhex-1-en-3-one
PubChem CID72747324
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name1-hydroxyhex-1-en-3-one
SMILESCCCC(=O)C=CO
InChIInChI=1S/C6H10O2/c1-2-3-6(8)4-5-7/h4-5,7H,2-3H2,1H3
InChIKeySOUDXBIACXPOQF-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 12409817
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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyhex-1-en-3-one?
The IUPAC name of 1-hydroxyhex-1-en-3-one (CID 72747324) is 1-hydroxyhex-1-en-3-one.
What is the SMILES notation for 1-hydroxyhex-1-en-3-one?
The canonical SMILES for 1-hydroxyhex-1-en-3-one is CCCC(=O)C=CO.
What is the InChIKey of 1-hydroxyhex-1-en-3-one?
The InChIKey is SOUDXBIACXPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-2-3-6(8)4-5-7/h4-5,7H,2-3H2,1H3.
What are the key properties of 1-hydroxyhex-1-en-3-one?
1-hydroxyhex-1-en-3-one has a molecular weight of 114.14 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyhex-1-en-3-one is sourced from PubChem (CID 72747324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).