bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate

C24H53O10P3 — CID 141288262

IUPACbis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate
SMILESCC(C)CCCCCOP(=O)(OCCCCCC(C)C)OP(=O)(OCCCCCC(C)C)OP(=O)(O)O
InChIInChI=1S/C24H53O10P3/c1-22(2)16-10-7-13-19-30-36(28,31-20-14-8-11-17-23(3)4)34-37(29,33-35(25,26)27)32-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3,(H2,25,26,27)
InChIKeyFJVYJSLNIBFXSY-UHFFFAOYSA-N
MW594.60 g/mol
LogP9.03
Rot. Bonds25

About bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate

bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate (PubChem CID 141288262) has the molecular formula C24H53O10P3 and a molecular weight of 594.60 g/mol. Its IUPAC name is bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate.

Molecular Properties

Compound Namebis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate
PubChem CID141288262
Molecular FormulaC24H53O10P3
Molecular Weight594.60 g/mol
Exact Mass594.29
IUPAC Namebis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate
SMILESCC(C)CCCCCOP(=O)(OCCCCCC(C)C)OP(=O)(OCCCCCC(C)C)OP(=O)(O)O
InChIInChI=1S/C24H53O10P3/c1-22(2)16-10-7-13-19-30-36(28,31-20-14-8-11-17-23(3)4)34-37(29,33-35(25,26)27)32-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3,(H2,25,26,27)
InChIKeyFJVYJSLNIBFXSY-UHFFFAOYSA-N
XLogP9.03
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

8-methylnonyl diphosphono phosphate
CID 174558463
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
dodecyl phosphono tetradecyl phosphate
CID 175243600
dihexyl phosphono phosphate
CID 87086295
heptyl nonyl phosphono phosphate
CID 174822042
potassium;didodecyl phosphono phosphate;hydride
CID 175169291
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate?
The IUPAC name of bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate (CID 141288262) is bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate.
What is the SMILES notation for bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate?
The canonical SMILES for bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate is CC(C)CCCCCOP(=O)(OCCCCCC(C)C)OP(=O)(OCCCCCC(C)C)OP(=O)(O)O.
What is the InChIKey of bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate?
The InChIKey is FJVYJSLNIBFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53O10P3/c1-22(2)16-10-7-13-19-30-36(28,31-20-14-8-11-17-23(3)4)34-37(29,33-35(25,26)27)32-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3,(H2,25,26,27).
What are the key properties of bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate?
bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate has a molecular weight of 594.60 g/mol, XLogP of 9.03, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate is sourced from PubChem (CID 141288262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).