[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C46H85NO7 — CID 155245780

IUPAC[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H85NO7/c1-6-11-14-17-19-20-21-22-23-24-25-26-27-29-32-36-44(48)52-39-42(41-54-46(50)51-38-33-37-47(9-4)10-5)40-53-45(49)43(34-30-16-13-8-3)35-31-28-18-15-12-7-2/h19-20,22-23,42-43H,6-18,21,24-41H2,1-5H3/b20-19-,23-22-
InChIKeyRWZCYUFLYWRUSU-XUQDTYRNSA-N
MW764.19 g/mol
LogP12.72
Rot. Bonds39

About [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 155245780) has the molecular formula C46H85NO7 and a molecular weight of 764.19 g/mol. Its IUPAC name is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID155245780
Molecular FormulaC46H85NO7
Molecular Weight764.19 g/mol
Exact Mass763.63
IUPAC Name[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H85NO7/c1-6-11-14-17-19-20-21-22-23-24-25-26-27-29-32-36-44(48)52-39-42(41-54-46(50)51-38-33-37-47(9-4)10-5)40-53-45(49)43(34-30-16-13-8-3)35-31-28-18-15-12-7-2/h19-20,22-23,42-43H,6-18,21,24-41H2,1-5H3/b20-19-,23-22-
InChIKeyRWZCYUFLYWRUSU-XUQDTYRNSA-N
XLogP12.72
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.19
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276399
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(3-octylundecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276387
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-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
CID 123903789
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
CID 123740228

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 155245780) is [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)OCCCN(CC)CC)COC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is RWZCYUFLYWRUSU-XUQDTYRNSA-N. The full InChI is InChI=1S/C46H85NO7/c1-6-11-14-17-19-20-21-22-23-24-25-26-27-29-32-36-44(48)52-39-42(41-54-46(50)51-38-33-37-47(9-4)10-5)40-53-45(49)43(34-30-16-13-8-3)35-31-28-18-15-12-7-2/h19-20,22-23,42-43H,6-18,21,24-41H2,1-5H3/b20-19-,23-22-.
What are the key properties of [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 764.19 g/mol, XLogP of 12.72, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 155245780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).