[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C48H87NO9 — CID 118165675

IUPAC[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OC1CCN(C)C1
InChIInChI=1S/C48H87NO9/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-45(50)55-40-43(42-57-48(52)58-44-35-36-49(4)39-44)41-56-46(51)33-34-47(53-37-30-27-15-12-9-6-2)54-38-31-28-16-13-10-7-3/h17-18,20-21,43-44,47H,5-16,19,22-42H2,1-4H3/b18-17-,21-20-
InChIKeyAVORIQZSFJPIFX-KSWDIIKGSA-N
MW822.22 g/mol
LogP12.22
Rot. Bonds40

About [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 118165675) has the molecular formula C48H87NO9 and a molecular weight of 822.22 g/mol. Its IUPAC name is [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID118165675
Molecular FormulaC48H87NO9
Molecular Weight822.22 g/mol
Exact Mass821.64
IUPAC Name[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OC1CCN(C)C1
InChIInChI=1S/C48H87NO9/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-45(50)55-40-43(42-57-48(52)58-44-35-36-49(4)39-44)41-56-46(51)33-34-47(53-37-30-27-15-12-9-6-2)54-38-31-28-16-13-10-7-3/h17-18,20-21,43-44,47H,5-16,19,22-42H2,1-4H3/b18-17-,21-20-
InChIKeyAVORIQZSFJPIFX-KSWDIIKGSA-N
XLogP12.22
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.22
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(1-methylpiperidin-4-yl)methoxycarbonyloxy]propyl] (Z)-octadec-9-enoate
CID 146490791
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 118178607
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764272
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[3-[ethyl(methyl)amino]propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140926217
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
CID 164591182
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 164591268
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane
CID 164591221

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 118165675) is [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OC1CCN(C)C1.
What is the InChIKey of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is AVORIQZSFJPIFX-KSWDIIKGSA-N. The full InChI is InChI=1S/C48H87NO9/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-45(50)55-40-43(42-57-48(52)58-44-35-36-49(4)39-44)41-56-46(51)33-34-47(53-37-30-27-15-12-9-6-2)54-38-31-28-16-13-10-7-3/h17-18,20-21,43-44,47H,5-16,19,22-42H2,1-4H3/b18-17-,21-20-.
What are the key properties of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 822.22 g/mol, XLogP of 12.22, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 118165675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).