tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate

C19H36N2O4 — CID 11462443

IUPACtert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate
SMILESCCCCC/C=C/C(=O)N(O)CCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4/c1-5-6-7-8-11-14-17(22)21(24)16-13-10-9-12-15-20-18(23)25-19(2,3)4/h11,14,24H,5-10,12-13,15-16H2,1-4H3,(H,20,23)/b14-11+
InChIKeyJJDAVGGVFVCBAH-SDNWHVSQSA-N
MW356.51 g/mol
LogP4.43
Rot. Bonds12

About tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate

tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate (PubChem CID 11462443) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate
PubChem CID11462443
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Nametert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate
SMILESCCCCC/C=C/C(=O)N(O)CCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O4/c1-5-6-7-8-11-14-17(22)21(24)16-13-10-9-12-15-20-18(23)25-19(2,3)4/h11,14,24H,5-10,12-13,15-16H2,1-4H3,(H,20,23)/b14-11+
InChIKeyJJDAVGGVFVCBAH-SDNWHVSQSA-N
XLogP4.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate (CID 11462443) is tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate is CCCCC/C=C/C(=O)N(O)CCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate?
The InChIKey is JJDAVGGVFVCBAH-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-5-6-7-8-11-14-17(22)21(24)16-13-10-9-12-15-20-18(23)25-19(2,3)4/h11,14,24H,5-10,12-13,15-16H2,1-4H3,(H,20,23)/b14-11+.
What are the key properties of tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate?
tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate has a molecular weight of 356.51 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[hydroxy-[(E)-oct-2-enoyl]amino]hexyl]carbamate is sourced from PubChem (CID 11462443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).