potassium;hexadecyl hydrogen phosphate;phosphoric acid

C16H37KO8P2 — CID 162057892

IUPACpotassium;hexadecyl hydrogen phosphate;phosphoric acid
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])O.O=P(O)(O)O.[K+]
InChIInChI=1S/C16H35O4P.K.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;1-5(2,3)4/h2-16H2,1H3,(H2,17,18,19);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyYZKSSAAQORNYLX-UHFFFAOYSA-M
MW458.51 g/mol
LogP1.02
Rot. Bonds16

About potassium;hexadecyl hydrogen phosphate;phosphoric acid

potassium;hexadecyl hydrogen phosphate;phosphoric acid (PubChem CID 162057892) has the molecular formula C16H37KO8P2 and a molecular weight of 458.51 g/mol. Its IUPAC name is potassium;hexadecyl hydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Namepotassium;hexadecyl hydrogen phosphate;phosphoric acid
PubChem CID162057892
Molecular FormulaC16H37KO8P2
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Namepotassium;hexadecyl hydrogen phosphate;phosphoric acid
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])O.O=P(O)(O)O.[K+]
InChIInChI=1S/C16H35O4P.K.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;1-5(2,3)4/h2-16H2,1H3,(H2,17,18,19);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyYZKSSAAQORNYLX-UHFFFAOYSA-M
XLogP1.02
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 21121356
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 21116399
bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate
CID 164511657
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dipotassium;octyl phosphate
CID 29394
dipotassium;octadecyl phosphate
CID 20511704
dipotassium;tetradecyl phosphate
CID 11089999
potassium dodecyl octyl phosphate
CID 175269895
sodium;dihydrogen phosphate;heptyl dihydrogen phosphate
CID 172707901

Frequently Asked Questions

What is the IUPAC name of potassium;hexadecyl hydrogen phosphate;phosphoric acid?
The IUPAC name of potassium;hexadecyl hydrogen phosphate;phosphoric acid (CID 162057892) is potassium;hexadecyl hydrogen phosphate;phosphoric acid.
What is the SMILES notation for potassium;hexadecyl hydrogen phosphate;phosphoric acid?
The canonical SMILES for potassium;hexadecyl hydrogen phosphate;phosphoric acid is CCCCCCCCCCCCCCCCOP(=O)([O-])O.O=P(O)(O)O.[K+].
What is the InChIKey of potassium;hexadecyl hydrogen phosphate;phosphoric acid?
The InChIKey is YZKSSAAQORNYLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.K.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;1-5(2,3)4/h2-16H2,1H3,(H2,17,18,19);;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of potassium;hexadecyl hydrogen phosphate;phosphoric acid?
potassium;hexadecyl hydrogen phosphate;phosphoric acid has a molecular weight of 458.51 g/mol, XLogP of 1.02, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hexadecyl hydrogen phosphate;phosphoric acid is sourced from PubChem (CID 162057892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).