3-(butoxymethyl)-2,2-dimethyloxirane

C9H18O2 — CID 12723340

IUPAC3-(butoxymethyl)-2,2-dimethyloxirane
SMILESCCCCOCC1OC1(C)C
InChIInChI=1S/C9H18O2/c1-4-5-6-10-7-8-9(2,3)11-8/h8H,4-7H2,1-3H3
InChIKeyGQWVYEFVARBLRO-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.98
Rot. Bonds5

About 3-(butoxymethyl)-2,2-dimethyloxirane

3-(butoxymethyl)-2,2-dimethyloxirane (PubChem CID 12723340) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-(butoxymethyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(butoxymethyl)-2,2-dimethyloxirane
PubChem CID12723340
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-(butoxymethyl)-2,2-dimethyloxirane
SMILESCCCCOCC1OC1(C)C
InChIInChI=1S/C9H18O2/c1-4-5-6-10-7-8-9(2,3)11-8/h8H,4-7H2,1-3H3
InChIKeyGQWVYEFVARBLRO-UHFFFAOYSA-N
XLogP1.98
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(butoxymethyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(butoxymethyl)-2,2-dimethyloxirane (CID 12723340) is 3-(butoxymethyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(butoxymethyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(butoxymethyl)-2,2-dimethyloxirane is CCCCOCC1OC1(C)C.
What is the InChIKey of 3-(butoxymethyl)-2,2-dimethyloxirane?
The InChIKey is GQWVYEFVARBLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-5-6-10-7-8-9(2,3)11-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-(butoxymethyl)-2,2-dimethyloxirane?
3-(butoxymethyl)-2,2-dimethyloxirane has a molecular weight of 158.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-2,2-dimethyloxirane is sourced from PubChem (CID 12723340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).