[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate

C59H105NO9 — CID 123903789

IUPAC[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)C(CCCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C59H105NO9/c1-6-11-14-17-20-23-25-27-29-31-33-35-38-41-44-48-56(61)66-52-54(53-67-57(62)49-45-42-39-36-34-32-30-28-26-24-21-18-15-12-7-2)68-58(63)55(47-43-40-37-22-19-16-13-8-3)69-59(64)65-51-46-50-60(9-4)10-5/h20-21,23-24,27-30,54-55H,6-19,22,25-26,31-53H2,1-5H3
InChIKeyWAIOERDLNUBDSF-UHFFFAOYSA-N
MW972.49 g/mol
LogP16.40
Rot. Bonds50

About [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate

[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate (PubChem CID 123903789) has the molecular formula C59H105NO9 and a molecular weight of 972.49 g/mol. Its IUPAC name is [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
PubChem CID123903789
Molecular FormulaC59H105NO9
Molecular Weight972.49 g/mol
Exact Mass971.78
IUPAC Name[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)C(CCCCCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C59H105NO9/c1-6-11-14-17-20-23-25-27-29-31-33-35-38-41-44-48-56(61)66-52-54(53-67-57(62)49-45-42-39-36-34-32-30-28-26-24-21-18-15-12-7-2)68-58(63)55(47-43-40-37-22-19-16-13-8-3)69-59(64)65-51-46-50-60(9-4)10-5/h20-21,23-24,27-30,54-55H,6-19,22,25-26,31-53H2,1-5H3
InChIKeyWAIOERDLNUBDSF-UHFFFAOYSA-N
XLogP16.40
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.49
LogP ≤ 516.40
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'}

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Related Compounds

[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
CID 123740228
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate
CID 91159769
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276399
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexadecanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
CID 165199848
[3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 165281073
2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate
CID 165223820

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate?
The IUPAC name of [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate (CID 123903789) is [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate.
What is the SMILES notation for [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate?
The canonical SMILES for [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)C(CCCCCCCCCC)OC(=O)OCCCN(CC)CC.
What is the InChIKey of [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate?
The InChIKey is WAIOERDLNUBDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H105NO9/c1-6-11-14-17-20-23-25-27-29-31-33-35-38-41-44-48-56(61)66-52-54(53-67-57(62)49-45-42-39-36-34-32-30-28-26-24-21-18-15-12-7-2)68-58(63)55(47-43-40-37-22-19-16-13-8-3)69-59(64)65-51-46-50-60(9-4)10-5/h20-21,23-24,27-30,54-55H,6-19,22,25-26,31-53H2,1-5H3.
What are the key properties of [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate?
[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate has a molecular weight of 972.49 g/mol, XLogP of 16.40, 50 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate is sourced from PubChem (CID 123903789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).