[2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C60H107NO8 — CID 165008100

IUPAC[2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (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)C(C)(C)C(CCCCCCCC)OC(=O)CCCN(C)CC
InChIInChI=1S/C60H107NO8/c1-8-12-15-18-21-23-25-27-29-31-33-35-37-40-43-47-56(62)66-51-54(52-67-57(63)48-44-41-38-36-34-32-30-28-26-24-22-19-16-13-9-2)53-68-59(65)60(5,6)55(46-42-39-20-17-14-10-3)69-58(64)49-45-50-61(7)11-4/h21-24,27-30,54-55H,8-20,25-26,31-53H2,1-7H3/b23-21-,24-22-,29-27-,30-28-
InChIKeyLWOCQDJEBPTQHB-WRGXGLASSA-N
MW970.51 g/mol
LogP16.28
Rot. Bonds49

About [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165008100) has the molecular formula C60H107NO8 and a molecular weight of 970.51 g/mol. Its IUPAC name is [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID165008100
Molecular FormulaC60H107NO8
Molecular Weight970.51 g/mol
Exact Mass969.80
IUPAC Name[2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (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)C(C)(C)C(CCCCCCCC)OC(=O)CCCN(C)CC
InChIInChI=1S/C60H107NO8/c1-8-12-15-18-21-23-25-27-29-31-33-35-37-40-43-47-56(62)66-51-54(52-67-57(63)48-44-41-38-36-34-32-30-28-26-24-22-19-16-13-9-2)53-68-59(65)60(5,6)55(46-42-39-20-17-14-10-3)69-58(64)49-45-50-61(7)11-4/h21-24,27-30,54-55H,8-20,25-26,31-53H2,1-7H3/b23-21-,24-22-,29-27-,30-28-
InChIKeyLWOCQDJEBPTQHB-WRGXGLASSA-N
XLogP16.28
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.51
LogP ≤ 516.28
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-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664153
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[3-[ethyl(methyl)amino]propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140926217
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[2-[(2-ethyl-2-methylpentanoyl)oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134254946
[2-[3-(diethylamino)propanoyloxymethyl]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166716160
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 165195048
[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131765107
[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131760170
[(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
CID 131757656

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165008100) is [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (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)C(C)(C)C(CCCCCCCC)OC(=O)CCCN(C)CC.
What is the InChIKey of [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LWOCQDJEBPTQHB-WRGXGLASSA-N. The full InChI is InChI=1S/C60H107NO8/c1-8-12-15-18-21-23-25-27-29-31-33-35-37-40-43-47-56(62)66-51-54(52-67-57(63)48-44-41-38-36-34-32-30-28-26-24-22-19-16-13-9-2)53-68-59(65)60(5,6)55(46-42-39-20-17-14-10-3)69-58(64)49-45-50-61(7)11-4/h21-24,27-30,54-55H,8-20,25-26,31-53H2,1-7H3/b23-21-,24-22-,29-27-,30-28-.
What are the key properties of [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 970.51 g/mol, XLogP of 16.28, 49 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165008100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).