[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate

C62H108N2O8 — CID 164814215

IUPAC[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\C/C=C\CC)CCN(C)C
InChIInChI=1S/C62H108N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-69-59(65)47-41-35-33-39-45-57-71-61(67)49-51-64(54-53-63(3)4)52-50-62(68)72-58-46-40-34-36-42-48-60(66)70-56-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22H,5-6,11-12,17-18,23-58H2,1-4H3/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-
InChIKeyUOXQPEOMNOPLJO-HKTUAWPASA-N
MW1009.55 g/mol
LogP15.66
Rot. Bonds53

About [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate (PubChem CID 164814215) has the molecular formula C62H108N2O8 and a molecular weight of 1009.55 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
PubChem CID164814215
Molecular FormulaC62H108N2O8
Molecular Weight1009.55 g/mol
Exact Mass1008.81
IUPAC Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\C/C=C\CC)CCN(C)C
InChIInChI=1S/C62H108N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-69-59(65)47-41-35-33-39-45-57-71-61(67)49-51-64(54-53-63(3)4)52-50-62(68)72-58-46-40-34-36-42-48-60(66)70-56-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22H,5-6,11-12,17-18,23-58H2,1-4H3/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-
InChIKeyUOXQPEOMNOPLJO-HKTUAWPASA-N
XLogP15.66
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.55
LogP ≤ 515.66
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate with MolForge

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Related Compounds

2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015304
tetradecyl octadeca-9,12-dienoate
CID 54019508
tricosyl octadeca-9,12-dienoate
CID 162927514

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate?
The IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate (CID 164814215) is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate.
What is the SMILES notation for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate?
The canonical SMILES for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\C/C=C\CC)CCN(C)C.
What is the InChIKey of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate?
The InChIKey is UOXQPEOMNOPLJO-HKTUAWPASA-N. The full InChI is InChI=1S/C62H108N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-69-59(65)47-41-35-33-39-45-57-71-61(67)49-51-64(54-53-63(3)4)52-50-62(68)72-58-46-40-34-36-42-48-60(66)70-56-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22H,5-6,11-12,17-18,23-58H2,1-4H3/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-.
What are the key properties of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate?
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate has a molecular weight of 1009.55 g/mol, XLogP of 15.66, 53 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate is sourced from PubChem (CID 164814215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).