2,2-dimethyl-3-undecyloxirane

C15H30O — CID 71373677

IUPAC2,2-dimethyl-3-undecyloxirane
SMILESCCCCCCCCCCCC1OC1(C)C
InChIInChI=1S/C15H30O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16-14/h14H,4-13H2,1-3H3
InChIKeyPQHVOISORICQDW-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.08
Rot. Bonds10

About 2,2-dimethyl-3-undecyloxirane

2,2-dimethyl-3-undecyloxirane (PubChem CID 71373677) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-undecyloxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-undecyloxirane
PubChem CID71373677
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name2,2-dimethyl-3-undecyloxirane
SMILESCCCCCCCCCCCC1OC1(C)C
InChIInChI=1S/C15H30O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16-14/h14H,4-13H2,1-3H3
InChIKeyPQHVOISORICQDW-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-dimethyl-3-undecyloxirane?
The IUPAC name of 2,2-dimethyl-3-undecyloxirane (CID 71373677) is 2,2-dimethyl-3-undecyloxirane.
What is the SMILES notation for 2,2-dimethyl-3-undecyloxirane?
The canonical SMILES for 2,2-dimethyl-3-undecyloxirane is CCCCCCCCCCCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-undecyloxirane?
The InChIKey is PQHVOISORICQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16-14/h14H,4-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-undecyloxirane?
2,2-dimethyl-3-undecyloxirane 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-dimethyl-3-undecyloxirane is sourced from PubChem (CID 71373677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).