tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate

C20H35NO2 — CID 160746847

IUPACtert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCCCCCCC=CCCCC1
InChIInChI=1S/C20H35NO2/c1-20(2,3)23-19(22)21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21/h7,9,14,16H,4-6,8,10-13,15,17-18H2,1-3H3
InChIKeyRWHJDWYEQIOXAM-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.86
Rot. Bonds

About tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate

tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate (PubChem CID 160746847) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate
PubChem CID160746847
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Nametert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCCCCCCC=CCCCC1
InChIInChI=1S/C20H35NO2/c1-20(2,3)23-19(22)21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21/h7,9,14,16H,4-6,8,10-13,15,17-18H2,1-3H3
InChIKeyRWHJDWYEQIOXAM-UHFFFAOYSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-azacyclohexadeca-6,14-diene-1-carboxylate?
The IUPAC name of tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate (CID 160746847) is tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate?
The canonical SMILES for tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate is CC(C)(C)OC(=O)N1CC=CCCCCCCC=CCCCC1.
What is the InChIKey of tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate?
The InChIKey is RWHJDWYEQIOXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-20(2,3)23-19(22)21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21/h7,9,14,16H,4-6,8,10-13,15,17-18H2,1-3H3.
What are the key properties of tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate?
tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate has a molecular weight of 321.51 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-azacyclohexadeca-6,14-diene-1-carboxylate is sourced from PubChem (CID 160746847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).