tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate

C15H26O5 — CID 23583133

IUPACtert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)C1(CCC2CO2)OCCO1
InChIInChI=1S/C15H26O5/c1-5-12(13(16)20-14(2,3)4)15(18-8-9-19-15)7-6-11-10-17-11/h11-12H,5-10H2,1-4H3
InChIKeyOAFFRPCICDLBJJ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.28
Rot. Bonds6

About tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate

tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate (PubChem CID 23583133) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate
PubChem CID23583133
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nametert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)C1(CCC2CO2)OCCO1
InChIInChI=1S/C15H26O5/c1-5-12(13(16)20-14(2,3)4)15(18-8-9-19-15)7-6-11-10-17-11/h11-12H,5-10H2,1-4H3
InChIKeyOAFFRPCICDLBJJ-UHFFFAOYSA-N
XLogP2.28
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.28
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 tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate?
The IUPAC name of tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate (CID 23583133) is tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate?
The canonical SMILES for tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate is CCC(C(=O)OC(C)(C)C)C1(CCC2CO2)OCCO1.
What is the InChIKey of tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate?
The InChIKey is OAFFRPCICDLBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-12(13(16)20-14(2,3)4)15(18-8-9-19-15)7-6-11-10-17-11/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate?
tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate has a molecular weight of 286.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(oxiran-2-yl)ethyl]-1,3-dioxolan-2-yl]butanoate is sourced from PubChem (CID 23583133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).