tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate

C21H35NO3 — CID 126661989

IUPACtert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate
SMILESC/C=C(\C=C/COCC1CCN(C(=O)OC(C)(C)C)CC1)/C=C/CC
InChIInChI=1S/C21H35NO3/c1-6-8-10-18(7-2)11-9-16-24-17-19-12-14-22(15-13-19)20(23)25-21(3,4)5/h7-11,19H,6,12-17H2,1-5H3/b10-8+,11-9-,18-7-
InChIKeyUHRWIRJMSNKMGS-XPDDVOAQSA-N
MW349.52 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate (PubChem CID 126661989) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate
PubChem CID126661989
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Nametert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate
SMILESC/C=C(\C=C/COCC1CCN(C(=O)OC(C)(C)C)CC1)/C=C/CC
InChIInChI=1S/C21H35NO3/c1-6-8-10-18(7-2)11-9-16-24-17-19-12-14-22(15-13-19)20(23)25-21(3,4)5/h7-11,19H,6,12-17H2,1-5H3/b10-8+,11-9-,18-7-
InChIKeyUHRWIRJMSNKMGS-XPDDVOAQSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate (CID 126661989) is tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate is C/C=C(\C=C/COCC1CCN(C(=O)OC(C)(C)C)CC1)/C=C/CC.
What is the InChIKey of tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate?
The InChIKey is UHRWIRJMSNKMGS-XPDDVOAQSA-N. The full InChI is InChI=1S/C21H35NO3/c1-6-8-10-18(7-2)11-9-16-24-17-19-12-14-22(15-13-19)20(23)25-21(3,4)5/h7-11,19H,6,12-17H2,1-5H3/b10-8+,11-9-,18-7-.
What are the key properties of tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate has a molecular weight of 349.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2Z,4Z,5E)-4-ethylideneocta-2,5-dienoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 126661989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).