tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate

C18H31NO3 — CID 15399520

IUPACtert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC/C=C/CCCC1=O
InChIInChI=1S/C18H31NO3/c1-18(2,3)22-17(21)19-15-13-11-9-7-5-4-6-8-10-12-14-16(19)20/h6,8H,4-5,7,9-15H2,1-3H3/b8-6+
InChIKeyVOYAQTFBZWXFQH-SOFGYWHQSA-N
MW309.45 g/mol
LogP4.83
Rot. Bonds

About tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate

tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate (PubChem CID 15399520) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate
PubChem CID15399520
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCC/C=C/CCCC1=O
InChIInChI=1S/C18H31NO3/c1-18(2,3)22-17(21)19-15-13-11-9-7-5-4-6-8-10-12-14-16(19)20/h6,8H,4-5,7,9-15H2,1-3H3/b8-6+
InChIKeyVOYAQTFBZWXFQH-SOFGYWHQSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate?
The IUPAC name of tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate (CID 15399520) is tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate?
The canonical SMILES for tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCCC/C=C/CCCC1=O.
What is the InChIKey of tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate?
The InChIKey is VOYAQTFBZWXFQH-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H31NO3/c1-18(2,3)22-17(21)19-15-13-11-9-7-5-4-6-8-10-12-14-16(19)20/h6,8H,4-5,7,9-15H2,1-3H3/b8-6+.
What are the key properties of tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate?
tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6E)-2-oxo-1-azacyclotetradec-6-ene-1-carboxylate is sourced from PubChem (CID 15399520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).