[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C54H99NO8 — CID 178085022

IUPAC[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)C1CCC1CCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C54H99NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-30-33-37-52(56)61-45-48(47-63-54(58)60-44-35-42-55(9-4)10-5)46-62-53(57)41-40-51(59-43-34-31-19-16-13-8-3)50-39-38-49(50)36-32-29-18-15-12-7-2/h20-21,23-24,48-51H,6-19,22,25-47H2,1-5H3/b21-20-,24-23-
InChIKeyNVVFKDYECRUTFM-IFLFXUNCSA-N
MW890.38 g/mol
LogP14.69
Rot. Bonds45

About [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 178085022) has the molecular formula C54H99NO8 and a molecular weight of 890.38 g/mol. Its IUPAC name is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID178085022
Molecular FormulaC54H99NO8
Molecular Weight890.38 g/mol
Exact Mass889.74
IUPAC Name[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)C1CCC1CCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C54H99NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-30-33-37-52(56)61-45-48(47-63-54(58)60-44-35-42-55(9-4)10-5)46-62-53(57)41-40-51(59-43-34-31-19-16-13-8-3)50-39-38-49(50)36-32-29-18-15-12-7-2/h20-21,23-24,48-51H,6-19,22,25-47H2,1-5H3/b21-20-,24-23-
InChIKeyNVVFKDYECRUTFM-IFLFXUNCSA-N
XLogP14.69
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.38
LogP ≤ 514.69
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'}

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Related Compounds

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[3-[ethyl(methyl)amino]propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140926217
[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176948506
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276399
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate
CID 91159769
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 178085022) is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)C1CCC1CCCCCCCC)COC(=O)OCCCN(CC)CC.
What is the InChIKey of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is NVVFKDYECRUTFM-IFLFXUNCSA-N. The full InChI is InChI=1S/C54H99NO8/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-30-33-37-52(56)61-45-48(47-63-54(58)60-44-35-42-55(9-4)10-5)46-62-53(57)41-40-51(59-43-34-31-19-16-13-8-3)50-39-38-49(50)36-32-29-18-15-12-7-2/h20-21,23-24,48-51H,6-19,22,25-47H2,1-5H3/b21-20-,24-23-.
What are the key properties of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 890.38 g/mol, XLogP of 14.69, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 178085022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).