[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate

C46H87NO4 — CID 118168896

IUPAC[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCOC(=O)CCCCCC(CCCCCC)CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C46H87NO4/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-26-31-37-44(51-46(49)39-33-41-47(4)5)40-42-50-45(48)38-32-27-30-36-43(34-28-13-10-7-2)35-29-14-11-8-3/h16-17,19-20,43-44H,6-15,18,21-42H2,1-5H3/b17-16-,20-19-
InChIKeyAYSFJYKSIYDMIH-LTXDKZCQSA-N
MW718.20 g/mol
LogP13.88
Rot. Bonds39

About [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate

[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate (PubChem CID 118168896) has the molecular formula C46H87NO4 and a molecular weight of 718.20 g/mol. Its IUPAC name is [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate.

Molecular Properties

Compound Name[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
PubChem CID118168896
Molecular FormulaC46H87NO4
Molecular Weight718.20 g/mol
Exact Mass717.66
IUPAC Name[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCOC(=O)CCCCCC(CCCCCC)CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C46H87NO4/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-26-31-37-44(51-46(49)39-33-41-47(4)5)40-42-50-45(48)38-32-27-30-36-43(34-28-13-10-7-2)35-29-14-11-8-3/h16-17,19-20,43-44H,6-15,18,21-42H2,1-5H3/b17-16-,20-19-
InChIKeyAYSFJYKSIYDMIH-LTXDKZCQSA-N
XLogP13.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.20
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 158542361
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
CID 175901714
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate?
The IUPAC name of [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate (CID 118168896) is [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate.
What is the SMILES notation for [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate?
The canonical SMILES for [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCOC(=O)CCCCCC(CCCCCC)CCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate?
The InChIKey is AYSFJYKSIYDMIH-LTXDKZCQSA-N. The full InChI is InChI=1S/C46H87NO4/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-26-31-37-44(51-46(49)39-33-41-47(4)5)40-42-50-45(48)38-32-27-30-36-43(34-28-13-10-7-2)35-29-14-11-8-3/h16-17,19-20,43-44H,6-15,18,21-42H2,1-5H3/b17-16-,20-19-.
What are the key properties of [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate?
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate has a molecular weight of 718.20 g/mol, XLogP of 13.88, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate is sourced from PubChem (CID 118168896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).