1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate

C49H89NO9 — CID 123740228

IUPAC1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C49H89NO9/c1-6-11-14-17-18-19-20-21-22-23-24-25-26-27-30-31-35-44(59-49(54)55-41-34-40-50(9-4)10-5)38-39-48(53)58-45(42-56-46(51)36-32-28-15-12-7-2)43-57-47(52)37-33-29-16-13-8-3/h18-19,21-22,44-45H,6-17,20,23-43H2,1-5H3
InChIKeyOTPFIOFDUBPJPW-UHFFFAOYSA-N
MW836.25 g/mol
LogP12.94
Rot. Bonds42

About 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate

1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate (PubChem CID 123740228) has the molecular formula C49H89NO9 and a molecular weight of 836.25 g/mol. Its IUPAC name is 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate.

Molecular Properties

Compound Name1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
PubChem CID123740228
Molecular FormulaC49H89NO9
Molecular Weight836.25 g/mol
Exact Mass835.65
IUPAC Name1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C49H89NO9/c1-6-11-14-17-18-19-20-21-22-23-24-25-26-27-30-31-35-44(59-49(54)55-41-34-40-50(9-4)10-5)38-39-48(53)58-45(42-56-46(51)36-32-28-15-12-7-2)43-57-47(52)37-33-29-16-13-8-3/h18-19,21-22,44-45H,6-17,20,23-43H2,1-5H3
InChIKeyOTPFIOFDUBPJPW-UHFFFAOYSA-N
XLogP12.94
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.25
LogP ≤ 512.94
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
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
[2-[2-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate
CID 123903789
[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
CID 123207882
[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166754867
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
CID 167133573
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate
CID 165317086

Frequently Asked Questions

What is the IUPAC name of 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate?
The IUPAC name of 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate (CID 123740228) is 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate.
What is the SMILES notation for 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate?
The canonical SMILES for 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate is CCCCCC=CCC=CCCCCCCCCC(CCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate?
The InChIKey is OTPFIOFDUBPJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H89NO9/c1-6-11-14-17-18-19-20-21-22-23-24-25-26-27-30-31-35-44(59-49(54)55-41-34-40-50(9-4)10-5)38-39-48(53)58-45(42-56-46(51)36-32-28-15-12-7-2)43-57-47(52)37-33-29-16-13-8-3/h18-19,21-22,44-45H,6-17,20,23-43H2,1-5H3.
What are the key properties of 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate?
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate has a molecular weight of 836.25 g/mol, XLogP of 12.94, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate is sourced from PubChem (CID 123740228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).