tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate

C24H43NO3 — CID 163319786

IUPACtert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate
SMILESC/C1=C/CCCCCN(C(=O)OC(C)(C)C)C(=O)CCCCCCCCCC1
InChIInChI=1S/C24H43NO3/c1-21-17-13-9-7-5-6-8-10-15-19-22(26)25(20-16-12-11-14-18-21)23(27)28-24(2,3)4/h18H,5-17,19-20H2,1-4H3/b21-18-
InChIKeyLDWYYHIBSAKOPR-UZYVYHOESA-N
MW393.61 g/mol
LogP7.17
Rot. Bonds

About tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate

tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate (PubChem CID 163319786) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate
PubChem CID163319786
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Nametert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate
SMILESC/C1=C/CCCCCN(C(=O)OC(C)(C)C)C(=O)CCCCCCCCCC1
InChIInChI=1S/C24H43NO3/c1-21-17-13-9-7-5-6-8-10-15-19-22(26)25(20-16-12-11-14-18-21)23(27)28-24(2,3)4/h18H,5-17,19-20H2,1-4H3/b21-18-
InChIKeyLDWYYHIBSAKOPR-UZYVYHOESA-N
XLogP7.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 57.17
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 (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate?
The IUPAC name of tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate (CID 163319786) is tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate?
The canonical SMILES for tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate is C/C1=C/CCCCCN(C(=O)OC(C)(C)C)C(=O)CCCCCCCCCC1.
What is the InChIKey of tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate?
The InChIKey is LDWYYHIBSAKOPR-UZYVYHOESA-N. The full InChI is InChI=1S/C24H43NO3/c1-21-17-13-9-7-5-6-8-10-15-19-22(26)25(20-16-12-11-14-18-21)23(27)28-24(2,3)4/h18H,5-17,19-20H2,1-4H3/b21-18-.
What are the key properties of tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate?
tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate has a molecular weight of 393.61 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (13Z)-13-methyl-2-oxo-1-azacyclononadec-13-ene-1-carboxylate is sourced from PubChem (CID 163319786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).