6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one

C9H14O3 — CID 139796696

IUPAC6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one
SMILESCC(=CCCCO)C(=O)C1CO1
InChIInChI=1S/C9H14O3/c1-7(4-2-3-5-10)9(11)8-6-12-8/h4,8,10H,2-3,5-6H2,1H3
InChIKeyFUCOMUOXRZCBMV-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.67
Rot. Bonds5

About 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one

6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one (PubChem CID 139796696) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one
PubChem CID139796696
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one
SMILESCC(=CCCCO)C(=O)C1CO1
InChIInChI=1S/C9H14O3/c1-7(4-2-3-5-10)9(11)8-6-12-8/h4,8,10H,2-3,5-6H2,1H3
InChIKeyFUCOMUOXRZCBMV-UHFFFAOYSA-N
XLogP0.67
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one?
The IUPAC name of 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one (CID 139796696) is 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one?
The canonical SMILES for 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one is CC(=CCCCO)C(=O)C1CO1.
What is the InChIKey of 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one?
The InChIKey is FUCOMUOXRZCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(4-2-3-5-10)9(11)8-6-12-8/h4,8,10H,2-3,5-6H2,1H3.
What are the key properties of 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one?
6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one is sourced from PubChem (CID 139796696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).