2-hexyl-3-methyloxirane

C9H18O — CID 537029

IUPAC2-hexyl-3-methyloxirane
SMILESCCCCCCC1OC1C
InChIInChI=1S/C9H18O/c1-3-4-5-6-7-9-8(2)10-9/h8-9H,3-7H2,1-2H3
InChIKeyIKYJCWFNSKISSG-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.74
Rot. Bonds5

About 2-hexyl-3-methyloxirane

2-hexyl-3-methyloxirane (PubChem CID 537029) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2-hexyl-3-methyloxirane.

Molecular Properties

Compound Name2-hexyl-3-methyloxirane
PubChem CID537029
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2-hexyl-3-methyloxirane
SMILESCCCCCCC1OC1C
InChIInChI=1S/C9H18O/c1-3-4-5-6-7-9-8(2)10-9/h8-9H,3-7H2,1-2H3
InChIKeyIKYJCWFNSKISSG-UHFFFAOYSA-N
XLogP2.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.74
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 2-hexyl-3-methyloxirane?
The IUPAC name of 2-hexyl-3-methyloxirane (CID 537029) is 2-hexyl-3-methyloxirane.
What is the SMILES notation for 2-hexyl-3-methyloxirane?
The canonical SMILES for 2-hexyl-3-methyloxirane is CCCCCCC1OC1C.
What is the InChIKey of 2-hexyl-3-methyloxirane?
The InChIKey is IKYJCWFNSKISSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-3-4-5-6-7-9-8(2)10-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-3-methyloxirane?
2-hexyl-3-methyloxirane has a molecular weight of 142.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methyloxirane is sourced from PubChem (CID 537029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).