3-hexyl-2,2-dimethyloxirane

C10H20O — CID 11309647

IUPAC3-hexyl-2,2-dimethyloxirane
SMILESCCCCCCC1OC1(C)C
InChIInChI=1S/C10H20O/c1-4-5-6-7-8-9-10(2,3)11-9/h9H,4-8H2,1-3H3
InChIKeyKPFYLNLVYOGVSB-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.13
Rot. Bonds5

About 3-hexyl-2,2-dimethyloxirane

3-hexyl-2,2-dimethyloxirane (PubChem CID 11309647) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 3-hexyl-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-hexyl-2,2-dimethyloxirane
PubChem CID11309647
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name3-hexyl-2,2-dimethyloxirane
SMILESCCCCCCC1OC1(C)C
InChIInChI=1S/C10H20O/c1-4-5-6-7-8-9-10(2,3)11-9/h9H,4-8H2,1-3H3
InChIKeyKPFYLNLVYOGVSB-UHFFFAOYSA-N
XLogP3.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2,2-dimethyloxirane?
The IUPAC name of 3-hexyl-2,2-dimethyloxirane (CID 11309647) is 3-hexyl-2,2-dimethyloxirane.
What is the SMILES notation for 3-hexyl-2,2-dimethyloxirane?
The canonical SMILES for 3-hexyl-2,2-dimethyloxirane is CCCCCCC1OC1(C)C.
What is the InChIKey of 3-hexyl-2,2-dimethyloxirane?
The InChIKey is KPFYLNLVYOGVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-4-5-6-7-8-9-10(2,3)11-9/h9H,4-8H2,1-3H3.
What are the key properties of 3-hexyl-2,2-dimethyloxirane?
3-hexyl-2,2-dimethyloxirane has a molecular weight of 156.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2,2-dimethyloxirane is sourced from PubChem (CID 11309647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).