[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate

C48H87NO9 — CID 167133573

IUPAC[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCC(=O)COC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C48H87NO9/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-28-29-33-44(58-48(53)54-39-32-38-49(4)5)37-36-43(50)40-55-45(41-56-46(51)34-30-26-13-10-7-2)42-57-47(52)35-31-27-14-11-8-3/h16-17,19-20,44-45H,6-15,18,21-42H2,1-5H3/b17-16-,20-19-
InChIKeyPGOHOJVPAFYJAG-LTXDKZCQSA-N
MW822.22 g/mol
LogP12.21
Rot. Bonds42

About [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate

[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate (PubChem CID 167133573) has the molecular formula C48H87NO9 and a molecular weight of 822.22 g/mol. Its IUPAC name is [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate.

Molecular Properties

Compound Name[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
PubChem CID167133573
Molecular FormulaC48H87NO9
Molecular Weight822.22 g/mol
Exact Mass821.64
IUPAC Name[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCC(=O)COC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C48H87NO9/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-28-29-33-44(58-48(53)54-39-32-38-49(4)5)37-36-43(50)40-55-45(41-56-46(51)34-30-26-13-10-7-2)42-57-47(52)35-31-27-14-11-8-3/h16-17,19-20,44-45H,6-15,18,21-42H2,1-5H3/b17-16-,20-19-
InChIKeyPGOHOJVPAFYJAG-LTXDKZCQSA-N
XLogP12.21
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.22
LogP ≤ 512.21
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'}

Analyze [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate with MolForge

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Related Compounds

[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
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
[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
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166754867

Frequently Asked Questions

What is the IUPAC name of [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate?
The IUPAC name of [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate (CID 167133573) is [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate.
What is the SMILES notation for [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate?
The canonical SMILES for [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCC(=O)COC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate?
The InChIKey is PGOHOJVPAFYJAG-LTXDKZCQSA-N. The full InChI is InChI=1S/C48H87NO9/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-28-29-33-44(58-48(53)54-39-32-38-49(4)5)37-36-43(50)40-55-45(41-56-46(51)34-30-26-13-10-7-2)42-57-47(52)35-31-27-14-11-8-3/h16-17,19-20,44-45H,6-15,18,21-42H2,1-5H3/b17-16-,20-19-.
What are the key properties of [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate?
[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate has a molecular weight of 822.22 g/mol, XLogP of 12.21, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate is sourced from PubChem (CID 167133573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).