2-(2,2-dimethylpropyl)oxirane

C7H14O — CID 545268

IUPAC2-(2,2-dimethylpropyl)oxirane
SMILESCC(C)(C)CC1CO1
InChIInChI=1S/C7H14O/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3
InChIKeyJFNMDOCPBNQNQR-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.82
Rot. Bonds1

About 2-(2,2-dimethylpropyl)oxirane

2-(2,2-dimethylpropyl)oxirane (PubChem CID 545268) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)oxirane.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)oxirane
PubChem CID545268
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name2-(2,2-dimethylpropyl)oxirane
SMILESCC(C)(C)CC1CO1
InChIInChI=1S/C7H14O/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3
InChIKeyJFNMDOCPBNQNQR-UHFFFAOYSA-N
XLogP1.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)oxirane?
The IUPAC name of 2-(2,2-dimethylpropyl)oxirane (CID 545268) is 2-(2,2-dimethylpropyl)oxirane.
What is the SMILES notation for 2-(2,2-dimethylpropyl)oxirane?
The canonical SMILES for 2-(2,2-dimethylpropyl)oxirane is CC(C)(C)CC1CO1.
What is the InChIKey of 2-(2,2-dimethylpropyl)oxirane?
The InChIKey is JFNMDOCPBNQNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)oxirane?
2-(2,2-dimethylpropyl)oxirane has a molecular weight of 114.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)oxirane is sourced from PubChem (CID 545268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).