2-(6-methyloctyl)oxirane

C11H22O — CID 86091626

IUPAC2-(6-methyloctyl)oxirane
SMILESCCC(C)CCCCCC1CO1
InChIInChI=1S/C11H22O/c1-3-10(2)7-5-4-6-8-11-9-12-11/h10-11H,3-9H2,1-2H3
InChIKeyZTZIGYKTNOLUFD-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.38
Rot. Bonds7

About 2-(6-methyloctyl)oxirane

2-(6-methyloctyl)oxirane (PubChem CID 86091626) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2-(6-methyloctyl)oxirane.

Molecular Properties

Compound Name2-(6-methyloctyl)oxirane
PubChem CID86091626
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2-(6-methyloctyl)oxirane
SMILESCCC(C)CCCCCC1CO1
InChIInChI=1S/C11H22O/c1-3-10(2)7-5-4-6-8-11-9-12-11/h10-11H,3-9H2,1-2H3
InChIKeyZTZIGYKTNOLUFD-UHFFFAOYSA-N
XLogP3.38
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.38
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-(6-methyloctyl)oxirane?
The IUPAC name of 2-(6-methyloctyl)oxirane (CID 86091626) is 2-(6-methyloctyl)oxirane.
What is the SMILES notation for 2-(6-methyloctyl)oxirane?
The canonical SMILES for 2-(6-methyloctyl)oxirane is CCC(C)CCCCCC1CO1.
What is the InChIKey of 2-(6-methyloctyl)oxirane?
The InChIKey is ZTZIGYKTNOLUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-3-10(2)7-5-4-6-8-11-9-12-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-(6-methyloctyl)oxirane?
2-(6-methyloctyl)oxirane has a molecular weight of 170.30 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyloctyl)oxirane is sourced from PubChem (CID 86091626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).