2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate

C11H20O3 — CID 23517797

IUPAC2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC1(C)CO1
InChIInChI=1S/C11H20O3/c1-5-10(2,3)9(12)13-7-6-11(4)8-14-11/h5-8H2,1-4H3
InChIKeyJQKIQAZPCCQUOO-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds5

About 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate

2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 23517797) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate
PubChem CID23517797
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC1(C)CO1
InChIInChI=1S/C11H20O3/c1-5-10(2,3)9(12)13-7-6-11(4)8-14-11/h5-8H2,1-4H3
InChIKeyJQKIQAZPCCQUOO-UHFFFAOYSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
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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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-tris(trimethylsilyl)silylethyl 2,2-dimethylbutanoate
CID 58927101
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
iodomethyl 2,2-dimethylbutanoate
CID 14459667
[2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 121423079

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate (CID 23517797) is 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC1(C)CO1.
What is the InChIKey of 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is JQKIQAZPCCQUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-10(2,3)9(12)13-7-6-11(4)8-14-11/h5-8H2,1-4H3.
What are the key properties of 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate?
2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 23517797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).