(Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium

C59H115NO8 — CID 158700029

IUPAC(Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium
SMILESCCCCCCCC/C(=C/CCCCCCCC(=O)O)C(CCCCCCC)C(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)[O-].C[NH+](C)CCOCCO
InChIInChI=1S/C53H100O6.C6H15NO2/c1-4-7-10-13-21-29-38-47(40-31-23-15-17-26-35-44-51(54)55)49(42-33-20-12-9-6-3)50(43-34-25-19-28-37-46-53(58)59)48(39-30-22-14-11-8-5-2)41-32-24-16-18-27-36-45-52(56)57;1-7(2)3-5-9-6-4-8/h40,48-50H,4-39,41-46H2,1-3H3,(H,54,55)(H,56,57)(H,58,59);8H,3-6H2,1-2H3/b47-40-;
InChIKeyIHKSXXGIBUBDKD-BNSUXGEGSA-N
MW966.57 g/mol
LogP14.26
Rot. Bonds53

About (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium

(Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium (PubChem CID 158700029) has the molecular formula C59H115NO8 and a molecular weight of 966.57 g/mol. Its IUPAC name is (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium.

Molecular Properties

Compound Name(Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium
PubChem CID158700029
Molecular FormulaC59H115NO8
Molecular Weight966.57 g/mol
Exact Mass965.86
IUPAC Name(Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium
SMILESCCCCCCCC/C(=C/CCCCCCCC(=O)O)C(CCCCCCC)C(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)[O-].C[NH+](C)CCOCCO
InChIInChI=1S/C53H100O6.C6H15NO2/c1-4-7-10-13-21-29-38-47(40-31-23-15-17-26-35-44-51(54)55)49(42-33-20-12-9-6-3)50(43-34-25-19-28-37-46-53(58)59)48(39-30-22-14-11-8-5-2)41-32-24-16-18-27-36-45-52(56)57;1-7(2)3-5-9-6-4-8/h40,48-50H,4-39,41-46H2,1-3H3,(H,54,55)(H,56,57)(H,58,59);8H,3-6H2,1-2H3/b47-40-;
InChIKeyIHKSXXGIBUBDKD-BNSUXGEGSA-N
XLogP14.26
TPSA148.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.57
LogP ≤ 514.26
H-Bond Donors ≤ 54
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 (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid
CID 90059052
potassium;2-(2-hydroxyethoxy)ethanol;octanoate
CID 162260496
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
CID 173013662
2-hydroxyethyl(dimethyl)azanium;octanoate
CID 57346607
4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)
CID 173330871
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
CID 88843146
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
CID 58224531
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798

Frequently Asked Questions

What is the IUPAC name of (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium?
The IUPAC name of (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium (CID 158700029) is (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium.
What is the SMILES notation for (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium?
The canonical SMILES for (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium is CCCCCCCC/C(=C/CCCCCCCC(=O)O)C(CCCCCCC)C(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)[O-].C[NH+](C)CCOCCO.
What is the InChIKey of (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium?
The InChIKey is IHKSXXGIBUBDKD-BNSUXGEGSA-N. The full InChI is InChI=1S/C53H100O6.C6H15NO2/c1-4-7-10-13-21-29-38-47(40-31-23-15-17-26-35-44-51(54)55)49(42-33-20-12-9-6-3)50(43-34-25-19-28-37-46-53(58)59)48(39-30-22-14-11-8-5-2)41-32-24-16-18-27-36-45-52(56)57;1-7(2)3-5-9-6-4-8/h40,48-50H,4-39,41-46H2,1-3H3,(H,54,55)(H,56,57)(H,58,59);8H,3-6H2,1-2H3/b47-40-;.
What are the key properties of (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium?
(Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium has a molecular weight of 966.57 g/mol, XLogP of 14.26, 53 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium is sourced from PubChem (CID 158700029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).