[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C55H95NO9 — CID 164591317

IUPAC[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)cc(COC(=O)OCCCN(CC)CC)c1
InChIInChI=1S/C55H95NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-52(57)63-46-49-43-50(45-51(44-49)48-65-55(59)62-42-35-39-56(9-4)10-5)47-64-53(58)37-38-54(60-40-33-30-18-15-12-7-2)61-41-34-31-19-16-13-8-3/h20-21,23-24,43-45,54H,6-19,22,25-42,46-48H2,1-5H3/b21-20-,24-23-
InChIKeyWAXHVZIZMJSYAF-IFLFXUNCSA-N
MW914.36 g/mol
LogP14.83
Rot. Bonds45

About [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 164591317) has the molecular formula C55H95NO9 and a molecular weight of 914.36 g/mol. Its IUPAC name is [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID164591317
Molecular FormulaC55H95NO9
Molecular Weight914.36 g/mol
Exact Mass913.70
IUPAC Name[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)cc(COC(=O)OCCCN(CC)CC)c1
InChIInChI=1S/C55H95NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-52(57)63-46-49-43-50(45-51(44-49)48-65-55(59)62-42-35-39-56(9-4)10-5)47-64-53(58)37-38-54(60-40-33-30-18-15-12-7-2)61-41-34-31-19-16-13-8-3/h20-21,23-24,43-45,54H,6-19,22,25-42,46-48H2,1-5H3/b21-20-,24-23-
InChIKeyWAXHVZIZMJSYAF-IFLFXUNCSA-N
XLogP14.83
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.36
LogP ≤ 514.83
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'}

Analyze [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (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-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[3-[ethyl(methyl)amino]propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140926217
[4-[3-(dimethylamino)propoxycarbonyloxy]-4-(4,4-dioctoxybutanoyloxy)butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 177207991
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591334
[4-[3-[3-(diethylamino)propoxy]-3-oxopropyl]-2-(4,4-dioctoxybutanoyloxy)cyclohexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170619419
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
CID 177137816
[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate
CID 91159769
9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
CID 158773446

Frequently Asked Questions

What is the IUPAC name of [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 164591317) is [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)cc(COC(=O)OCCCN(CC)CC)c1.
What is the InChIKey of [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is WAXHVZIZMJSYAF-IFLFXUNCSA-N. The full InChI is InChI=1S/C55H95NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-52(57)63-46-49-43-50(45-51(44-49)48-65-55(59)62-42-35-39-56(9-4)10-5)47-64-53(58)37-38-54(60-40-33-30-18-15-12-7-2)61-41-34-31-19-16-13-8-3/h20-21,23-24,43-45,54H,6-19,22,25-42,46-48H2,1-5H3/b21-20-,24-23-.
What are the key properties of [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 914.36 g/mol, XLogP of 14.83, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 164591317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).