[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate

C51H91NO9 — CID 157217339

IUPAC[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(CCOC(=O)OCCCN(CC)CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OCCCC/C=C\CC
InChIInChI=1S/C51H91NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-48(53)60-45-47(39-44-59-51(55)58-43-35-40-52(9-4)10-5)46-61-49(54)37-38-50(56-41-33-30-18-15-12-7-2)57-42-34-31-19-16-13-8-3/h12-13,15-16,20-21,23-24,47,50H,6-11,14,17-19,22,25-46H2,1-5H3/b15-12-,16-13-,21-20-,24-23-
InChIKeyASONOZYKCJLSHI-TXNUBTAQSA-N
MW862.29 g/mol
LogP13.19
Rot. Bonds44

About [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 157217339) has the molecular formula C51H91NO9 and a molecular weight of 862.29 g/mol. Its IUPAC name is [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID157217339
Molecular FormulaC51H91NO9
Molecular Weight862.29 g/mol
Exact Mass861.67
IUPAC Name[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(CCOC(=O)OCCCN(CC)CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OCCCC/C=C\CC
InChIInChI=1S/C51H91NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-48(53)60-45-47(39-44-59-51(55)58-43-35-40-52(9-4)10-5)46-61-49(54)37-38-50(56-41-33-30-18-15-12-7-2)57-42-34-31-19-16-13-8-3/h12-13,15-16,20-21,23-24,47,50H,6-11,14,17-19,22,25-46H2,1-5H3/b15-12-,16-13-,21-20-,24-23-
InChIKeyASONOZYKCJLSHI-TXNUBTAQSA-N
XLogP13.19
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.29
LogP ≤ 513.19
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'}

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Related Compounds

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
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
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 178085022
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764272
[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
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276399

Frequently Asked Questions

What is the IUPAC name of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 157217339) is [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\CCCCOC(CCC(=O)OCC(CCOC(=O)OCCCN(CC)CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OCCCC/C=C\CC.
What is the InChIKey of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ASONOZYKCJLSHI-TXNUBTAQSA-N. The full InChI is InChI=1S/C51H91NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-48(53)60-45-47(39-44-59-51(55)58-43-35-40-52(9-4)10-5)46-61-49(54)37-38-50(56-41-33-30-18-15-12-7-2)57-42-34-31-19-16-13-8-3/h12-13,15-16,20-21,23-24,47,50H,6-11,14,17-19,22,25-46H2,1-5H3/b15-12-,16-13-,21-20-,24-23-.
What are the key properties of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 862.29 g/mol, XLogP of 13.19, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 157217339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).