3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane

C26H47NO3 — CID 159229774

IUPAC3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane
SMILESC=C1CC(C(C)(C)C)CO1.C=C1CCC(C(C)(C)C)O1.C=C1OCCN1C(C)(C)C
InChIInChI=1S/2C9H16O.C8H15NO/c1-7-5-8(6-10-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-7-9(5-6-10-7)8(2,3)4/h2*8H,1,5-6H2,2-4H3;1,5-6H2,2-4H3
InChIKeyKSTCOTVGANJRRW-UHFFFAOYSA-N
MW421.67 g/mol
LogP6.90
Rot. Bonds

About 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane

3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane (PubChem CID 159229774) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane.

Molecular Properties

Compound Name3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane
PubChem CID159229774
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane
SMILESC=C1CC(C(C)(C)C)CO1.C=C1CCC(C(C)(C)C)O1.C=C1OCCN1C(C)(C)C
InChIInChI=1S/2C9H16O.C8H15NO/c1-7-5-8(6-10-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-7-9(5-6-10-7)8(2,3)4/h2*8H,1,5-6H2,2-4H3;1,5-6H2,2-4H3
InChIKeyKSTCOTVGANJRRW-UHFFFAOYSA-N
XLogP6.90
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane?
The IUPAC name of 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane (CID 159229774) is 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane.
What is the SMILES notation for 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane?
The canonical SMILES for 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane is C=C1CC(C(C)(C)C)CO1.C=C1CCC(C(C)(C)C)O1.C=C1OCCN1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane?
The InChIKey is KSTCOTVGANJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16O.C8H15NO/c1-7-5-8(6-10-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-7-9(5-6-10-7)8(2,3)4/h2*8H,1,5-6H2,2-4H3;1,5-6H2,2-4H3.
What are the key properties of 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane?
3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane has a molecular weight of 421.67 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methylidene-1,3-oxazolidine;2-tert-butyl-5-methylideneoxolane;4-tert-butyl-2-methylideneoxolane is sourced from PubChem (CID 159229774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).