1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate

C11H20O3 — CID 131972284

IUPAC1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C1OC1CC
InChIInChI=1S/C11H20O3/c1-5-7(3)11(12)13-8(4)10-9(6-2)14-10/h7-10H,5-6H2,1-4H3
InChIKeyFLQPRDSKVZZXQD-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds5

About 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate

1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate (PubChem CID 131972284) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate
PubChem CID131972284
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C1OC1CC
InChIInChI=1S/C11H20O3/c1-5-7(3)11(12)13-8(4)10-9(6-2)14-10/h7-10H,5-6H2,1-4H3
InChIKeyFLQPRDSKVZZXQD-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate?
The IUPAC name of 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate (CID 131972284) is 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate.
What is the SMILES notation for 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate?
The canonical SMILES for 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate is CCC(C)C(=O)OC(C)C1OC1CC.
What is the InChIKey of 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate?
The InChIKey is FLQPRDSKVZZXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-7(3)11(12)13-8(4)10-9(6-2)14-10/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate?
1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate 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 1-(3-ethyloxiran-2-yl)ethyl 2-methylbutanoate is sourced from PubChem (CID 131972284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).