potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate

C28H58KO8P — CID 175401565

IUPACpotassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate
SMILESCCCCCCCCCCC(OCCCCCC(C)C)(OCCCCCC(C)C)C(=O)O.O=P([O-])(O)O.[K+]
InChIInChI=1S/C28H56O4.K.H3O4P/c1-6-7-8-9-10-11-12-17-22-28(27(29)30,31-23-18-13-15-20-25(2)3)32-24-19-14-16-21-26(4)5;;1-5(2,3)4/h25-26H,6-24H2,1-5H3,(H,29,30);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyWMZBWWWUAVIHIE-UHFFFAOYSA-M
MW592.84 g/mol
LogP4.21
Rot. Bonds24

About potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate

potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate (PubChem CID 175401565) has the molecular formula C28H58KO8P and a molecular weight of 592.84 g/mol. Its IUPAC name is potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate.

Molecular Properties

Compound Namepotassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate
PubChem CID175401565
Molecular FormulaC28H58KO8P
Molecular Weight592.84 g/mol
Exact Mass592.35
IUPAC Namepotassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate
SMILESCCCCCCCCCCC(OCCCCCC(C)C)(OCCCCCC(C)C)C(=O)O.O=P([O-])(O)O.[K+]
InChIInChI=1S/C28H56O4.K.H3O4P/c1-6-7-8-9-10-11-12-17-22-28(27(29)30,31-23-18-13-15-20-25(2)3)32-24-19-14-16-21-26(4)5;;1-5(2,3)4/h25-26H,6-24H2,1-5H3,(H,29,30);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyWMZBWWWUAVIHIE-UHFFFAOYSA-M
XLogP4.21
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.84
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
CID 91372377
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-methylnonadecane;propan-2-one
CID 141405407
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
dipotassium;1-dodecoxydodecane;hydrogen phosphate
CID 173239706

Frequently Asked Questions

What is the IUPAC name of potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate?
The IUPAC name of potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate (CID 175401565) is potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate.
What is the SMILES notation for potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate?
The canonical SMILES for potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate is CCCCCCCCCCC(OCCCCCC(C)C)(OCCCCCC(C)C)C(=O)O.O=P([O-])(O)O.[K+].
What is the InChIKey of potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate?
The InChIKey is WMZBWWWUAVIHIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H56O4.K.H3O4P/c1-6-7-8-9-10-11-12-17-22-28(27(29)30,31-23-18-13-15-20-25(2)3)32-24-19-14-16-21-26(4)5;;1-5(2,3)4/h25-26H,6-24H2,1-5H3,(H,29,30);;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate?
potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate has a molecular weight of 592.84 g/mol, XLogP of 4.21, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2,2-bis(6-methylheptoxy)dodecanoic acid;dihydrogen phosphate is sourced from PubChem (CID 175401565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).