potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid

C32H63KO4 — CID 129180184

IUPACpotassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid
SMILES[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[2H]C([2H])([2H])CCCCCCCCCCCCCCC(=O)O.[K+]
InChIInChI=1S/2C16H32O2.K/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+1/p-1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1;1D3;
InChIKeyHKJOJPZZIUYXMY-FKWLCNSDSA-M
MW569.85 g/mol
LogP6.77
Rot. Bonds29

About potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid

potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid (PubChem CID 129180184) has the molecular formula C32H63KO4 and a molecular weight of 569.85 g/mol. Its IUPAC name is potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid.

Molecular Properties

Compound Namepotassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid
PubChem CID129180184
Molecular FormulaC32H63KO4
Molecular Weight569.85 g/mol
Exact Mass569.51
IUPAC Namepotassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid
SMILES[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[2H]C([2H])([2H])CCCCCCCCCCCCCCC(=O)O.[K+]
InChIInChI=1S/2C16H32O2.K/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+1/p-1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1;1D3;
InChIKeyHKJOJPZZIUYXMY-FKWLCNSDSA-M
XLogP6.77
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.85
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;hexanoate;hexanoic acid
CID 175726310
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
sodium;docosanoic acid;octadecanoate
CID 174660155
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
sodium;decanoic acid;dodecanoate
CID 159389890
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
disodium;decanoic acid;bis(octanoate)
CID 158676910
calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
CID 174978246
disilver;octadecanoic acid;pentanedioate
CID 23440543
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
potassium heptanoate
CID 23681741

Frequently Asked Questions

What is the IUPAC name of potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid?
The IUPAC name of potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid (CID 129180184) is potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid.
What is the SMILES notation for potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid?
The canonical SMILES for potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid is [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)[O-].[2H]C([2H])([2H])CCCCCCCCCCCCCCC(=O)O.[K+].
What is the InChIKey of potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid?
The InChIKey is HKJOJPZZIUYXMY-FKWLCNSDSA-M. The full InChI is InChI=1S/2C16H32O2.K/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+1/p-1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1;1D3;.
What are the key properties of potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid?
potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid has a molecular weight of 569.85 g/mol, XLogP of 6.77, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecanoate;16,16,16-trideuteriohexadecanoic acid is sourced from PubChem (CID 129180184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).