tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate

C16H29NO3 — CID 123266281

IUPACtert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
SMILESCC1CC(C)N(C(=O)OC(C)(C)C)C(C)CC(C)C1=O
InChIInChI=1S/C16H29NO3/c1-10-8-12(3)17(15(19)20-16(5,6)7)13(4)9-11(2)14(10)18/h10-13H,8-9H2,1-7H3
InChIKeyHJOMQNLJMOKCJE-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.64
Rot. Bonds

About tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate

tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate (PubChem CID 123266281) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
PubChem CID123266281
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
SMILESCC1CC(C)N(C(=O)OC(C)(C)C)C(C)CC(C)C1=O
InChIInChI=1S/C16H29NO3/c1-10-8-12(3)17(15(19)20-16(5,6)7)13(4)9-11(2)14(10)18/h10-13H,8-9H2,1-7H3
InChIKeyHJOMQNLJMOKCJE-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate?
The IUPAC name of tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate (CID 123266281) is tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate?
The canonical SMILES for tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate is CC1CC(C)N(C(=O)OC(C)(C)C)C(C)CC(C)C1=O.
What is the InChIKey of tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate?
The InChIKey is HJOMQNLJMOKCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-10-8-12(3)17(15(19)20-16(5,6)7)13(4)9-11(2)14(10)18/h10-13H,8-9H2,1-7H3.
What are the key properties of tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate?
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate is sourced from PubChem (CID 123266281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).