potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide

C52H105KO5 — CID 157287401

IUPACpotassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.[K+].[OH-]
InChIInChI=1S/C34H68O2.C18H36O2.K.H2O/c1-4-7-10-13-16-18-19-21-23-26-29-32-34(35)36-33(30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h33H,4-32H2,1-3H3;2-17H2,1H3,(H,19,20);;1H2/q;;+1;/p-1
InChIKeyBAJYAMAWENTELZ-UHFFFAOYSA-M
MW849.50 g/mol
LogP15.43
Rot. Bonds46

About potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide

potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide (PubChem CID 157287401) has the molecular formula C52H105KO5 and a molecular weight of 849.50 g/mol. Its IUPAC name is potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide.

Molecular Properties

Compound Namepotassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide
PubChem CID157287401
Molecular FormulaC52H105KO5
Molecular Weight849.50 g/mol
Exact Mass848.76
IUPAC Namepotassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.[K+].[OH-]
InChIInChI=1S/C34H68O2.C18H36O2.K.H2O/c1-4-7-10-13-16-18-19-21-23-26-29-32-34(35)36-33(30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h33H,4-32H2,1-3H3;2-17H2,1H3,(H,19,20);;1H2/q;;+1;/p-1
InChIKeyBAJYAMAWENTELZ-UHFFFAOYSA-M
XLogP15.43
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.50
LogP ≤ 515.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide?
The IUPAC name of potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide (CID 157287401) is potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide.
What is the SMILES notation for potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide?
The canonical SMILES for potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide is CCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O.[K+].[OH-].
What is the InChIKey of potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide?
The InChIKey is BAJYAMAWENTELZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H68O2.C18H36O2.K.H2O/c1-4-7-10-13-16-18-19-21-23-26-29-32-34(35)36-33(30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h33H,4-32H2,1-3H3;2-17H2,1H3,(H,19,20);;1H2/q;;+1;/p-1.
What are the key properties of potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide?
potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide has a molecular weight of 849.50 g/mol, XLogP of 15.43, 46 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide is sourced from PubChem (CID 157287401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).