2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate

C11H20O4 — CID 21349115

IUPAC2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCC1CO1
InChIInChI=1S/C11H20O4/c1-4-11(2,3)10(12)14-6-5-13-7-9-8-15-9/h9H,4-8H2,1-3H3
InChIKeyNKKDOMFLNUDQAK-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.38
Rot. Bonds7

About 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate

2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 21349115) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
PubChem CID21349115
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCC1CO1
InChIInChI=1S/C11H20O4/c1-4-11(2,3)10(12)14-6-5-13-7-9-8-15-9/h9H,4-8H2,1-3H3
InChIKeyNKKDOMFLNUDQAK-UHFFFAOYSA-N
XLogP1.38
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate (CID 21349115) is 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCC1CO1.
What is the InChIKey of 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is NKKDOMFLNUDQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-11(2,3)10(12)14-6-5-13-7-9-8-15-9/h9H,4-8H2,1-3H3.
What are the key properties of 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate?
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 216.28 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 21349115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).