(3,3-dimethyloxiran-2-yl)methyl acetate

C7H12O3 — CID 10931552

IUPAC(3,3-dimethyloxiran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC1(C)C
InChIInChI=1S/C7H12O3/c1-5(8)9-4-6-7(2,3)10-6/h6H,4H2,1-3H3
InChIKeyRHBWCXMMVACVGM-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds2

About (3,3-dimethyloxiran-2-yl)methyl acetate

(3,3-dimethyloxiran-2-yl)methyl acetate (PubChem CID 10931552) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (3,3-dimethyloxiran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,3-dimethyloxiran-2-yl)methyl acetate
PubChem CID10931552
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(3,3-dimethyloxiran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC1(C)C
InChIInChI=1S/C7H12O3/c1-5(8)9-4-6-7(2,3)10-6/h6H,4H2,1-3H3
InChIKeyRHBWCXMMVACVGM-UHFFFAOYSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3,3-dimethyloxiran-2-yl)methyl acetate?
The IUPAC name of (3,3-dimethyloxiran-2-yl)methyl acetate (CID 10931552) is (3,3-dimethyloxiran-2-yl)methyl acetate.
What is the SMILES notation for (3,3-dimethyloxiran-2-yl)methyl acetate?
The canonical SMILES for (3,3-dimethyloxiran-2-yl)methyl acetate is CC(=O)OCC1OC1(C)C.
What is the InChIKey of (3,3-dimethyloxiran-2-yl)methyl acetate?
The InChIKey is RHBWCXMMVACVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(8)9-4-6-7(2,3)10-6/h6H,4H2,1-3H3.
What are the key properties of (3,3-dimethyloxiran-2-yl)methyl acetate?
(3,3-dimethyloxiran-2-yl)methyl acetate has a molecular weight of 144.17 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyloxiran-2-yl)methyl acetate is sourced from PubChem (CID 10931552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).