oxiran-2-ylmethyl 2-methylpropanoate

C7H12O3 — CID 10866460

IUPACoxiran-2-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CO1
InChIInChI=1S/C7H12O3/c1-5(2)7(8)10-4-6-3-9-6/h5-6H,3-4H2,1-2H3
InChIKeyIFYMWMIVKOWLHQ-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.58
Rot. Bonds3

About oxiran-2-ylmethyl 2-methylpropanoate

oxiran-2-ylmethyl 2-methylpropanoate (PubChem CID 10866460) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylpropanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylpropanoate
PubChem CID10866460
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameoxiran-2-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CO1
InChIInChI=1S/C7H12O3/c1-5(2)7(8)10-4-6-3-9-6/h5-6H,3-4H2,1-2H3
InChIKeyIFYMWMIVKOWLHQ-UHFFFAOYSA-N
XLogP0.58
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.58
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 oxiran-2-ylmethyl 2-methylpropanoate?
The IUPAC name of oxiran-2-ylmethyl 2-methylpropanoate (CID 10866460) is oxiran-2-ylmethyl 2-methylpropanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylpropanoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methylpropanoate is CC(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylpropanoate?
The InChIKey is IFYMWMIVKOWLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(2)7(8)10-4-6-3-9-6/h5-6H,3-4H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 2-methylpropanoate?
oxiran-2-ylmethyl 2-methylpropanoate has a molecular weight of 144.17 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylpropanoate is sourced from PubChem (CID 10866460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).