ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate

C13H20O5 — CID 175401857

IUPACethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate
SMILESCCOC(=O)C(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C13H20O5/c1-2-15-12(14)13(3-9-6-16-9,4-10-7-17-10)5-11-8-18-11/h9-11H,2-8H2,1H3
InChIKeyBJWZJSWPLIXGJC-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.90
Rot. Bonds8

About ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate

ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate (PubChem CID 175401857) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate
PubChem CID175401857
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate
SMILESCCOC(=O)C(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C13H20O5/c1-2-15-12(14)13(3-9-6-16-9,4-10-7-17-10)5-11-8-18-11/h9-11H,2-8H2,1H3
InChIKeyBJWZJSWPLIXGJC-UHFFFAOYSA-N
XLogP0.90
TPSA63.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate?
The IUPAC name of ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate (CID 175401857) is ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate.
What is the SMILES notation for ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate?
The canonical SMILES for ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate is CCOC(=O)C(CC1CO1)(CC1CO1)CC1CO1.
What is the InChIKey of ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate?
The InChIKey is BJWZJSWPLIXGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-15-12(14)13(3-9-6-16-9,4-10-7-17-10)5-11-8-18-11/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate?
ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate has a molecular weight of 256.30 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(oxiran-2-yl)-2,2-bis(oxiran-2-ylmethyl)propanoate is sourced from PubChem (CID 175401857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).