potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate

C22H41KO5 — CID 87516250

IUPACpotassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(OC(=O)C(C)O)C(=O)[O-].[K+]
InChIInChI=1S/C22H42O5.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(3,21(25)26)27-20(24)19(2)23;/h19,23H,4-18H2,1-3H3,(H,25,26);/q;+1/p-1
InChIKeyUBOWDRWTTQUJSH-UHFFFAOYSA-M
MW424.66 g/mol
LogP1.29
Rot. Bonds18

About potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate

potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate (PubChem CID 87516250) has the molecular formula C22H41KO5 and a molecular weight of 424.66 g/mol. Its IUPAC name is potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate.

Molecular Properties

Compound Namepotassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate
PubChem CID87516250
Molecular FormulaC22H41KO5
Molecular Weight424.66 g/mol
Exact Mass424.26
IUPAC Namepotassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(OC(=O)C(C)O)C(=O)[O-].[K+]
InChIInChI=1S/C22H42O5.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(3,21(25)26)27-20(24)19(2)23;/h19,23H,4-18H2,1-3H3,(H,25,26);/q;+1/p-1
InChIKeyUBOWDRWTTQUJSH-UHFFFAOYSA-M
XLogP1.29
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate
CID 87881322
2-methylhexan-2-yl 2-hydroxypropanoate
CID 140737636
lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
CID 139411544
hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
CID 175941066
copper(1+);2,2-dimethylheptanoate
CID 159491834
2-hexyl-2-methylpentadecanoate
CID 57350898
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
CID 103377742
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
9-octyloctadecan-9-yl acetate
CID 87256953
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069

Frequently Asked Questions

What is the IUPAC name of potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate?
The IUPAC name of potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate (CID 87516250) is potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate.
What is the SMILES notation for potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate?
The canonical SMILES for potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate is CCCCCCCCCCCCCCCCC(C)(OC(=O)C(C)O)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate?
The InChIKey is UBOWDRWTTQUJSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O5.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(3,21(25)26)27-20(24)19(2)23;/h19,23H,4-18H2,1-3H3,(H,25,26);/q;+1/p-1.
What are the key properties of potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate?
potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate has a molecular weight of 424.66 g/mol, XLogP of 1.29, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate is sourced from PubChem (CID 87516250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).