2,2-dihexyl-3-methyloxirane

C15H30O — CID 134929031

IUPAC2,2-dihexyl-3-methyloxirane
SMILESCCCCCCC1(CCCCCC)OC1C
InChIInChI=1S/C15H30O/c1-4-6-8-10-12-15(14(3)16-15)13-11-9-7-5-2/h14H,4-13H2,1-3H3
InChIKeyQASBEFQEINZFBU-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.08
Rot. Bonds10

About 2,2-dihexyl-3-methyloxirane

2,2-dihexyl-3-methyloxirane (PubChem CID 134929031) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 2,2-dihexyl-3-methyloxirane.

Molecular Properties

Compound Name2,2-dihexyl-3-methyloxirane
PubChem CID134929031
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name2,2-dihexyl-3-methyloxirane
SMILESCCCCCCC1(CCCCCC)OC1C
InChIInChI=1S/C15H30O/c1-4-6-8-10-12-15(14(3)16-15)13-11-9-7-5-2/h14H,4-13H2,1-3H3
InChIKeyQASBEFQEINZFBU-UHFFFAOYSA-N
XLogP5.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.40
LogP ≤ 55.08
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 2,2-dihexyl-3-methyloxirane?
The IUPAC name of 2,2-dihexyl-3-methyloxirane (CID 134929031) is 2,2-dihexyl-3-methyloxirane.
What is the SMILES notation for 2,2-dihexyl-3-methyloxirane?
The canonical SMILES for 2,2-dihexyl-3-methyloxirane is CCCCCCC1(CCCCCC)OC1C.
What is the InChIKey of 2,2-dihexyl-3-methyloxirane?
The InChIKey is QASBEFQEINZFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-4-6-8-10-12-15(14(3)16-15)13-11-9-7-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 2,2-dihexyl-3-methyloxirane?
2,2-dihexyl-3-methyloxirane has a molecular weight of 226.40 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihexyl-3-methyloxirane is sourced from PubChem (CID 134929031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).