1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate

C46H85NO11 — CID 166501499

IUPAC1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
SMILESCCCCC/C=C\OC(=O)CCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C46H85NO11/c1-6-11-14-17-20-26-35-53-45(54-36-27-21-18-15-12-7-2)32-31-44(50)57-39-41(40-58-46(51)55-37-28-33-47(9-4)10-5)38-56-43(49)30-24-22-23-29-42(48)52-34-25-19-16-13-8-3/h25,34,41,45H,6-24,26-33,35-40H2,1-5H3/b34-25-
InChIKeyMKHYEEAVNYEXJV-NQUVTRGKSA-N
MW828.18 g/mol
LogP11.02
Rot. Bonds42

About 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate

1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate (PubChem CID 166501499) has the molecular formula C46H85NO11 and a molecular weight of 828.18 g/mol. Its IUPAC name is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate.

Molecular Properties

Compound Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
PubChem CID166501499
Molecular FormulaC46H85NO11
Molecular Weight828.18 g/mol
Exact Mass827.61
IUPAC Name1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
SMILESCCCCC/C=C\OC(=O)CCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C46H85NO11/c1-6-11-14-17-20-26-35-53-45(54-36-27-21-18-15-12-7-2)32-31-44(50)57-39-41(40-58-46(51)55-37-28-33-47(9-4)10-5)38-56-43(49)30-24-22-23-29-42(48)52-34-25-19-16-13-8-3/h25,34,41,45H,6-24,26-33,35-40H2,1-5H3/b34-25-
InChIKeyMKHYEEAVNYEXJV-NQUVTRGKSA-N
XLogP11.02
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.18
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[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-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 178085022
[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
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276399
[4-(diethylamino)-2-octadeca-9,12-dienoxybutyl] octadeca-9,12-dienoate
CID 91159769
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764272

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate?
The IUPAC name of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate (CID 166501499) is 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate.
What is the SMILES notation for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate?
The canonical SMILES for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate is CCCCC/C=C\OC(=O)CCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CC.
What is the InChIKey of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate?
The InChIKey is MKHYEEAVNYEXJV-NQUVTRGKSA-N. The full InChI is InChI=1S/C46H85NO11/c1-6-11-14-17-20-26-35-53-45(54-36-27-21-18-15-12-7-2)32-31-44(50)57-39-41(40-58-46(51)55-37-28-33-47(9-4)10-5)38-56-43(49)30-24-22-23-29-42(48)52-34-25-19-16-13-8-3/h25,34,41,45H,6-24,26-33,35-40H2,1-5H3/b34-25-.
What are the key properties of 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate?
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate has a molecular weight of 828.18 g/mol, XLogP of 11.02, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate is sourced from PubChem (CID 166501499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).