potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate

C16H26KO8P — CID 122611569

IUPACpotassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
SMILESC=C(C)C(=O)OCCCCOP(=O)([O-])OCCCCOC(=O)C(=C)C.[K+]
InChIInChI=1S/C16H27O8P.K/c1-13(2)15(17)21-9-5-7-11-23-25(19,20)24-12-8-6-10-22-16(18)14(3)4;/h1,3,5-12H2,2,4H3,(H,19,20);/q;+1/p-1
InChIKeyGPMHFCHOIVUXDS-UHFFFAOYSA-M
MW416.45 g/mol
LogP-0.71
Rot. Bonds14

About potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate

potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate (PubChem CID 122611569) has the molecular formula C16H26KO8P and a molecular weight of 416.45 g/mol. Its IUPAC name is potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate.

Molecular Properties

Compound Namepotassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
PubChem CID122611569
Molecular FormulaC16H26KO8P
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Namepotassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
SMILESC=C(C)C(=O)OCCCCOP(=O)([O-])OCCCCOC(=O)C(=C)C.[K+]
InChIInChI=1S/C16H27O8P.K/c1-13(2)15(17)21-9-5-7-11-23-25(19,20)24-12-8-6-10-22-16(18)14(3)4;/h1,3,5-12H2,2,4H3,(H,19,20);/q;+1/p-1
InChIKeyGPMHFCHOIVUXDS-UHFFFAOYSA-M
XLogP-0.71
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
CID 137354173
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
magnesium bis(bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] phosphate)
CID 122612579
5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
CID 87327166
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate
CID 22708493
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817

Frequently Asked Questions

What is the IUPAC name of potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate?
The IUPAC name of potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate (CID 122611569) is potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate.
What is the SMILES notation for potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate?
The canonical SMILES for potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate is C=C(C)C(=O)OCCCCOP(=O)([O-])OCCCCOC(=O)C(=C)C.[K+].
What is the InChIKey of potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate?
The InChIKey is GPMHFCHOIVUXDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27O8P.K/c1-13(2)15(17)21-9-5-7-11-23-25(19,20)24-12-8-6-10-22-16(18)14(3)4;/h1,3,5-12H2,2,4H3,(H,19,20);/q;+1/p-1.
What are the key properties of potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate?
potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate has a molecular weight of 416.45 g/mol, XLogP of -0.71, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate is sourced from PubChem (CID 122611569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).