[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate

C44H81NO2 — CID 58069677

IUPAC[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-44(46)42-38-40-45(3)41-39-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,42-43H,4-11,13,15-17,22-41H2,1-3H3/b14-12-,20-18-,21-19-
InChIKeyKITCAAHTBBYOAZ-ATEMJZPOSA-N
MW656.14 g/mol
LogP13.87
Rot. Bonds33

About [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate

[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate (PubChem CID 58069677) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
PubChem CID58069677
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-44(46)42-38-40-45(3)41-39-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,42-43H,4-11,13,15-17,22-41H2,1-3H3/b14-12-,20-18-,21-19-
InChIKeyKITCAAHTBBYOAZ-ATEMJZPOSA-N
XLogP13.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495472
heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
CID 77481367
heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate
CID 77481364
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate
CID 146502964
1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 170367318
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
CID 134388249
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
tridecan-3-yl cyclopropanecarboxylate
CID 549494
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate?
The IUPAC name of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate (CID 58069677) is [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)C1CCN(C)CC1.
What is the InChIKey of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate?
The InChIKey is KITCAAHTBBYOAZ-ATEMJZPOSA-N. The full InChI is InChI=1S/C44H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-44(46)42-38-40-45(3)41-39-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,42-43H,4-11,13,15-17,22-41H2,1-3H3/b14-12-,20-18-,21-19-.
What are the key properties of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate?
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate has a molecular weight of 656.14 g/mol, XLogP of 13.87, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 58069677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).