tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate

C27H52N2O3 — CID 169210997

IUPACtert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(30)28-23-20-21-24-29-26(31)32-27(2,3)4/h12-13H,5-11,14-24H2,1-4H3,(H,28,30)(H,29,31)/b13-12-
InChIKeyZFSZHULRUMVUAL-SEYXRHQNSA-N
MW452.72 g/mol
LogP7.45
Rot. Bonds20

About tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate

tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate (PubChem CID 169210997) has the molecular formula C27H52N2O3 and a molecular weight of 452.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate
PubChem CID169210997
Molecular FormulaC27H52N2O3
Molecular Weight452.72 g/mol
Exact Mass452.40
IUPAC Nametert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(30)28-23-20-21-24-29-26(31)32-27(2,3)4/h12-13H,5-11,14-24H2,1-4H3,(H,28,30)(H,29,31)/b13-12-
InChIKeyZFSZHULRUMVUAL-SEYXRHQNSA-N
XLogP7.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate (CID 169210997) is tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate?
The InChIKey is ZFSZHULRUMVUAL-SEYXRHQNSA-N. The full InChI is InChI=1S/C27H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(30)28-23-20-21-24-29-26(31)32-27(2,3)4/h12-13H,5-11,14-24H2,1-4H3,(H,28,30)(H,29,31)/b13-12-.
What are the key properties of tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate?
tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate has a molecular weight of 452.72 g/mol, XLogP of 7.45, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(Z)-octadec-9-enoyl]amino]butyl]carbamate is sourced from PubChem (CID 169210997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).