2-(3,3-dimethylbutoxy)-3-methyloxirane

C9H18O2 — CID 91327562

IUPAC2-(3,3-dimethylbutoxy)-3-methyloxirane
SMILESCC1OC1OCCC(C)(C)C
InChIInChI=1S/C9H18O2/c1-7-8(11-7)10-6-5-9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyRSIRLUJYVNQHJL-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.18
Rot. Bonds3

About 2-(3,3-dimethylbutoxy)-3-methyloxirane

2-(3,3-dimethylbutoxy)-3-methyloxirane (PubChem CID 91327562) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-3-methyloxirane.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-3-methyloxirane
PubChem CID91327562
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-(3,3-dimethylbutoxy)-3-methyloxirane
SMILESCC1OC1OCCC(C)(C)C
InChIInChI=1S/C9H18O2/c1-7-8(11-7)10-6-5-9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyRSIRLUJYVNQHJL-UHFFFAOYSA-N
XLogP2.18
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,3-dimethylbutoxy)-3-methyloxirane?
The IUPAC name of 2-(3,3-dimethylbutoxy)-3-methyloxirane (CID 91327562) is 2-(3,3-dimethylbutoxy)-3-methyloxirane.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-3-methyloxirane?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-3-methyloxirane is CC1OC1OCCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-3-methyloxirane?
The InChIKey is RSIRLUJYVNQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7-8(11-7)10-6-5-9(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutoxy)-3-methyloxirane?
2-(3,3-dimethylbutoxy)-3-methyloxirane has a molecular weight of 158.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-3-methyloxirane is sourced from PubChem (CID 91327562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).