tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate

C15H28O4 — CID 141483503

IUPACtert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate
SMILESCCCCC(CCC1(C)OO1)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-6-7-8-12(9-10-15(5)18-19-15)11-13(16)17-14(2,3)4/h12H,6-11H2,1-5H3
InChIKeyHOBCXQDDAVIVOR-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.98
Rot. Bonds8

About tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate

tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate (PubChem CID 141483503) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate
PubChem CID141483503
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Nametert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate
SMILESCCCCC(CCC1(C)OO1)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-6-7-8-12(9-10-15(5)18-19-15)11-13(16)17-14(2,3)4/h12H,6-11H2,1-5H3
InChIKeyHOBCXQDDAVIVOR-UHFFFAOYSA-N
XLogP3.98
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate?
The IUPAC name of tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate (CID 141483503) is tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate.
What is the SMILES notation for tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate?
The canonical SMILES for tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate is CCCCC(CCC1(C)OO1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate?
The InChIKey is HOBCXQDDAVIVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-7-8-12(9-10-15(5)18-19-15)11-13(16)17-14(2,3)4/h12H,6-11H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate?
tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate has a molecular weight of 272.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate is sourced from PubChem (CID 141483503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).