4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane

C12H25NO — CID 155000461

IUPAC4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane
SMILESCC1COCC(C)(C)CN1C(C)(C)C
InChIInChI=1S/C12H25NO/c1-10-7-14-9-12(5,6)8-13(10)11(2,3)4/h10H,7-9H2,1-6H3
InChIKeyPTCAGYVLHOHUPQ-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.53
Rot. Bonds

About 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane

4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane (PubChem CID 155000461) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane.

Molecular Properties

Compound Name4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane
PubChem CID155000461
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane
SMILESCC1COCC(C)(C)CN1C(C)(C)C
InChIInChI=1S/C12H25NO/c1-10-7-14-9-12(5,6)8-13(10)11(2,3)4/h10H,7-9H2,1-6H3
InChIKeyPTCAGYVLHOHUPQ-UHFFFAOYSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane?
The IUPAC name of 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane (CID 155000461) is 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane.
What is the SMILES notation for 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane?
The canonical SMILES for 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane is CC1COCC(C)(C)CN1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane?
The InChIKey is PTCAGYVLHOHUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-10-7-14-9-12(5,6)8-13(10)11(2,3)4/h10H,7-9H2,1-6H3.
What are the key properties of 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane?
4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane has a molecular weight of 199.34 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,6,6-trimethyl-1,4-oxazepane is sourced from PubChem (CID 155000461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).