(9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid

C51H83NO7 — CID 154406320

IUPAC(9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid
SMILESCN(C)CCCOC(=O)OCc1cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1
InChIInChI=1S/C51H83NO7/c1-52(2)40-35-41-58-51(57)59-45-48-43-46(36-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-38-49(53)54)42-47(44-48)37-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-39-50(55)56/h5-12,42-44H,3-4,13-41,45H2,1-2H3,(H,53,54)(H,55,56)/b9-5-,10-6-,11-7-,12-8-
InChIKeyWJEKYXKDCNSWJQ-XIMJPLDWSA-N
MW822.22 g/mol
LogP13.91
Rot. Bonds40

About (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid

(9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid (PubChem CID 154406320) has the molecular formula C51H83NO7 and a molecular weight of 822.22 g/mol. Its IUPAC name is (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid
PubChem CID154406320
Molecular FormulaC51H83NO7
Molecular Weight822.22 g/mol
Exact Mass821.62
IUPAC Name(9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid
SMILESCN(C)CCCOC(=O)OCc1cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1
InChIInChI=1S/C51H83NO7/c1-52(2)40-35-41-58-51(57)59-45-48-43-46(36-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-38-49(53)54)42-47(44-48)37-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-39-50(55)56/h5-12,42-44H,3-4,13-41,45H2,1-2H3,(H,53,54)(H,55,56)/b9-5-,10-6-,11-7-,12-8-
InChIKeyWJEKYXKDCNSWJQ-XIMJPLDWSA-N
XLogP13.91
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.22
LogP ≤ 513.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid with MolForge

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Related Compounds

(9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid
CID 154406272
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
(Z)-18-[3-[(Z)-17-carboxyheptadec-10-enoxy]-5-[(dimethylamino)methyl]phenoxy]octadec-8-enoic acid
CID 154406294
[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
CID 123733357
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
CID 123371606
(9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-(hydroxymethyl)phenoxy]icosa-9,12-dienoic acid
CID 154406337
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
octacosa-20,23,26-trienoic acid
CID 169277364
henicosa-13,16,19-trienoic acid
CID 169277363

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid (CID 154406320) is (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid is CN(C)CCCOC(=O)OCc1cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1.
What is the InChIKey of (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid?
The InChIKey is WJEKYXKDCNSWJQ-XIMJPLDWSA-N. The full InChI is InChI=1S/C51H83NO7/c1-52(2)40-35-41-58-51(57)59-45-48-43-46(36-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-38-49(53)54)42-47(44-48)37-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-34-39-50(55)56/h5-12,42-44H,3-4,13-41,45H2,1-2H3,(H,53,54)(H,55,56)/b9-5-,10-6-,11-7-,12-8-.
What are the key properties of (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid?
(9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid has a molecular weight of 822.22 g/mol, XLogP of 13.91, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid is sourced from PubChem (CID 154406320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).