[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate

C8H14O3 — CID 11768834

IUPAC[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CO1
InChIInChI=1S/C8H14O3/c1-8(2,3)7(9)11-5-6-4-10-6/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCBLGECFNLBWONR-LURJTMIESA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds2

About [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11768834) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11768834
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CO1
InChIInChI=1S/C8H14O3/c1-8(2,3)7(9)11-5-6-4-10-6/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCBLGECFNLBWONR-LURJTMIESA-N
XLogP0.97
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
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 [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate (CID 11768834) is [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1CO1.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CBLGECFNLBWONR-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2,3)7(9)11-5-6-4-10-6/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 158.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11768834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).