tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate

C21H37NO3 — CID 102193329

IUPACtert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate
SMILESCCCCCCC/C=C/C=C\OC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-15-18-24-19-16-13-14-17-22(19)20(23)25-21(2,3)4/h11-12,15,18-19H,5-10,13-14,16-17H2,1-4H3/b12-11+,18-15-
InChIKeyAGLDCKSYLWAQOS-YIKZKUGMSA-N
MW351.53 g/mol
LogP6.18
Rot. Bonds9

About tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate

tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate (PubChem CID 102193329) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate
PubChem CID102193329
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate
SMILESCCCCCCC/C=C/C=C\OC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-15-18-24-19-16-13-14-17-22(19)20(23)25-21(2,3)4/h11-12,15,18-19H,5-10,13-14,16-17H2,1-4H3/b12-11+,18-15-
InChIKeyAGLDCKSYLWAQOS-YIKZKUGMSA-N
XLogP6.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate (CID 102193329) is tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate is CCCCCCC/C=C/C=C\OC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate?
The InChIKey is AGLDCKSYLWAQOS-YIKZKUGMSA-N. The full InChI is InChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-15-18-24-19-16-13-14-17-22(19)20(23)25-21(2,3)4/h11-12,15,18-19H,5-10,13-14,16-17H2,1-4H3/b12-11+,18-15-.
What are the key properties of tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate?
tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate is sourced from PubChem (CID 102193329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).