1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate

C51H93NO8 — CID 175901869

IUPAC1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C51H93NO8/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-29-33-39-48(53)57-44-47(60-51(56)42-36-43-52(4)5)45-58-49(54)40-34-30-35-41-50(55)59-46(37-31-27-16-13-10-7-2)38-32-28-17-14-11-8-3/h18-19,21-22,46-47H,6-17,20,23-45H2,1-5H3/b19-18+,22-21+
InChIKeyFGRXEBRORXPKDG-ABWZDJEGSA-N
MW848.30 g/mol
LogP13.50
Rot. Bonds44

About 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate

1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate (PubChem CID 175901869) has the molecular formula C51H93NO8 and a molecular weight of 848.30 g/mol. Its IUPAC name is 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate.

Molecular Properties

Compound Name1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
PubChem CID175901869
Molecular FormulaC51H93NO8
Molecular Weight848.30 g/mol
Exact Mass847.69
IUPAC Name1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C51H93NO8/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-29-33-39-48(53)57-44-47(60-51(56)42-36-43-52(4)5)45-58-49(54)40-34-30-35-41-50(55)59-46(37-31-27-16-13-10-7-2)38-32-28-17-14-11-8-3/h18-19,21-22,46-47H,6-17,20,23-45H2,1-5H3/b19-18+,22-21+
InChIKeyFGRXEBRORXPKDG-ABWZDJEGSA-N
XLogP13.50
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.30
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 164815641
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165276552
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165216416
[2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 165215548
[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate
CID 165310160

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate?
The IUPAC name of 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate (CID 175901869) is 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate.
What is the SMILES notation for 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate?
The canonical SMILES for 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate?
The InChIKey is FGRXEBRORXPKDG-ABWZDJEGSA-N. The full InChI is InChI=1S/C51H93NO8/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-29-33-39-48(53)57-44-47(60-51(56)42-36-43-52(4)5)45-58-49(54)40-34-30-35-41-50(55)59-46(37-31-27-16-13-10-7-2)38-32-28-17-14-11-8-3/h18-19,21-22,46-47H,6-17,20,23-45H2,1-5H3/b19-18+,22-21+.
What are the key properties of 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate?
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate has a molecular weight of 848.30 g/mol, XLogP of 13.50, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate is sourced from PubChem (CID 175901869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).