[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate

C50H87NO6 — CID 166716176

IUPAC[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C1CCN(CC2CC2)CC1)COC(O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C50H87NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(52)55-42-46(44-57-50(54)47-37-39-51(40-38-47)41-45-35-36-45)43-56-49(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48,52H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyHTEURPFXEHTBGD-MAZCIEHSSA-N
MW798.25 g/mol
LogP12.77
Rot. Bonds38

About [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate

[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate (PubChem CID 166716176) has the molecular formula C50H87NO6 and a molecular weight of 798.25 g/mol. Its IUPAC name is [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
PubChem CID166716176
Molecular FormulaC50H87NO6
Molecular Weight798.25 g/mol
Exact Mass797.65
IUPAC Name[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C1CCN(CC2CC2)CC1)COC(O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C50H87NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(52)55-42-46(44-57-50(54)47-37-39-51(40-38-47)41-45-35-36-45)43-56-49(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48,52H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyHTEURPFXEHTBGD-MAZCIEHSSA-N
XLogP12.77
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.25
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 118178607
[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146280093
[2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166716160
[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate
CID 146280108
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate
CID 176584135
8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate
CID 171658620
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514

Frequently Asked Questions

What is the IUPAC name of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The IUPAC name of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate (CID 166716176) is [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C1CCN(CC2CC2)CC1)COC(O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
The InChIKey is HTEURPFXEHTBGD-MAZCIEHSSA-N. The full InChI is InChI=1S/C50H87NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(52)55-42-46(44-57-50(54)47-37-39-51(40-38-47)41-45-35-36-45)43-56-49(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-48,52H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate?
[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate has a molecular weight of 798.25 g/mol, XLogP of 12.77, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 166716176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).