[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C65H113NO8 — CID 170917988

IUPAC[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCN(C)C
InChIInChI=1S/C65H113NO8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-61(67)71-57-65(60-74-64(70)55-51-56-66(4)5,58-72-62(68)53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)59-73-63(69)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32H,6-17,24-26,33-60H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
InChIKeyNZNAUVRGVKMCOE-CWJLHRMTSA-N
MW1036.62 g/mol
LogP17.93
Rot. Bonds54

About [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170917988) has the molecular formula C65H113NO8 and a molecular weight of 1036.62 g/mol. Its IUPAC name is [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170917988
Molecular FormulaC65H113NO8
Molecular Weight1036.62 g/mol
Exact Mass1035.85
IUPAC Name[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCN(C)C
InChIInChI=1S/C65H113NO8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-61(67)71-57-65(60-74-64(70)55-51-56-66(4)5,58-72-62(68)53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)59-73-63(69)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32H,6-17,24-26,33-60H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
InChIKeyNZNAUVRGVKMCOE-CWJLHRMTSA-N
XLogP17.93
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.62
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 100995841
[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 137355845
[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
CID 54289533
[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
CID 137473902
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 170917988) is [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCN(C)C.
What is the InChIKey of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is NZNAUVRGVKMCOE-CWJLHRMTSA-N. The full InChI is InChI=1S/C65H113NO8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-61(67)71-57-65(60-74-64(70)55-51-56-66(4)5,58-72-62(68)53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)59-73-63(69)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32H,6-17,24-26,33-60H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-.
What are the key properties of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1036.62 g/mol, XLogP of 17.93, 54 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170917988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).