2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane

C9H16O2 — CID 12608700

IUPAC2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane
SMILESCC1(CCC2OC2(C)C)CO1
InChIInChI=1S/C9H16O2/c1-8(2)7(11-8)4-5-9(3)6-10-9/h7H,4-6H2,1-3H3
InChIKeyWTNNFZMXXIJKBQ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.73
Rot. Bonds3

About 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane

2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane (PubChem CID 12608700) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane
PubChem CID12608700
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane
SMILESCC1(CCC2OC2(C)C)CO1
InChIInChI=1S/C9H16O2/c1-8(2)7(11-8)4-5-9(3)6-10-9/h7H,4-6H2,1-3H3
InChIKeyWTNNFZMXXIJKBQ-UHFFFAOYSA-N
XLogP1.73
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.73
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 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane (CID 12608700) is 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane is CC1(CCC2OC2(C)C)CO1.
What is the InChIKey of 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane?
The InChIKey is WTNNFZMXXIJKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(2)7(11-8)4-5-9(3)6-10-9/h7H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane?
2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane has a molecular weight of 156.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(2-methyloxiran-2-yl)ethyl]oxirane is sourced from PubChem (CID 12608700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).