[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate

C48H87NO3 — CID 146502964

IUPAC[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)C1CCN(C)CC1
InChIInChI=1S/C48H87NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-48(51,42-36-37-45-52-47(50)46-38-43-49(3)44-39-46)41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46,51H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13?,20-18-,21-19?
InChIKeyXQPJKWQTUYELQV-PLFGDIFBSA-N
MW726.23 g/mol
LogP14.18
Rot. Bonds36

About [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate

[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate (PubChem CID 146502964) has the molecular formula C48H87NO3 and a molecular weight of 726.23 g/mol. Its IUPAC name is [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate
PubChem CID146502964
Molecular FormulaC48H87NO3
Molecular Weight726.23 g/mol
Exact Mass725.67
IUPAC Name[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)C1CCN(C)CC1
InChIInChI=1S/C48H87NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-48(51,42-36-37-45-52-47(50)46-38-43-49(3)44-39-46)41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46,51H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13?,20-18-,21-19?
InChIKeyXQPJKWQTUYELQV-PLFGDIFBSA-N
XLogP14.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.23
LogP ≤ 514.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate
CID 150984810
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate
CID 142497069
dodecyl 1-methylazepane-4-carboxylate
CID 155143217
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
(6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
CID 146479021
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
CID 166042480
[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate
CID 142497088
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate
CID 146502966
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
(6Z,9Z,28Z,31Z)-19-(4-aminobutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
CID 153487300

Frequently Asked Questions

What is the IUPAC name of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate?
The IUPAC name of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate (CID 146502964) is [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate is CCCCCC=CCC=CCCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)C1CCN(C)CC1.
What is the InChIKey of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate?
The InChIKey is XQPJKWQTUYELQV-PLFGDIFBSA-N. The full InChI is InChI=1S/C48H87NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-48(51,42-36-37-45-52-47(50)46-38-43-49(3)44-39-46)41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46,51H,4-11,16-17,22-45H2,1-3H3/b14-12-,15-13?,20-18-,21-19?.
What are the key properties of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate?
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate has a molecular weight of 726.23 g/mol, XLogP of 14.18, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 146502964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).