ethyl 2-(3-ethyloxiran-2-yl)acetate

C8H14O3 — CID 533749

IUPACethyl 2-(3-ethyloxiran-2-yl)acetate
SMILESCCOC(=O)CC1OC1CC
InChIInChI=1S/C8H14O3/c1-3-6-7(11-6)5-8(9)10-4-2/h6-7H,3-5H2,1-2H3
InChIKeySBCKRNKVDGEBDV-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds4

About ethyl 2-(3-ethyloxiran-2-yl)acetate

ethyl 2-(3-ethyloxiran-2-yl)acetate (PubChem CID 533749) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 2-(3-ethyloxiran-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyloxiran-2-yl)acetate
PubChem CID533749
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 2-(3-ethyloxiran-2-yl)acetate
SMILESCCOC(=O)CC1OC1CC
InChIInChI=1S/C8H14O3/c1-3-6-7(11-6)5-8(9)10-4-2/h6-7H,3-5H2,1-2H3
InChIKeySBCKRNKVDGEBDV-UHFFFAOYSA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
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 ethyl 2-(3-ethyloxiran-2-yl)acetate?
The IUPAC name of ethyl 2-(3-ethyloxiran-2-yl)acetate (CID 533749) is ethyl 2-(3-ethyloxiran-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-ethyloxiran-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-ethyloxiran-2-yl)acetate is CCOC(=O)CC1OC1CC.
What is the InChIKey of ethyl 2-(3-ethyloxiran-2-yl)acetate?
The InChIKey is SBCKRNKVDGEBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-6-7(11-6)5-8(9)10-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(3-ethyloxiran-2-yl)acetate?
ethyl 2-(3-ethyloxiran-2-yl)acetate has a molecular weight of 158.20 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyloxiran-2-yl)acetate is sourced from PubChem (CID 533749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).