bis(20-methylhenicosyl) hydrogen phosphate

C44H91O4P — CID 141458391

IUPACbis(20-methylhenicosyl) hydrogen phosphate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H91O4P/c1-43(2)39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-47-49(45,46)48-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44(3)4/h43-44H,5-42H2,1-4H3,(H,45,46)
InChIKeyVVBYREYPBPEWJJ-UHFFFAOYSA-N
MW715.18 g/mol
LogP16.48
Rot. Bonds42

About bis(20-methylhenicosyl) hydrogen phosphate

bis(20-methylhenicosyl) hydrogen phosphate (PubChem CID 141458391) has the molecular formula C44H91O4P and a molecular weight of 715.18 g/mol. Its IUPAC name is bis(20-methylhenicosyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(20-methylhenicosyl) hydrogen phosphate
PubChem CID141458391
Molecular FormulaC44H91O4P
Molecular Weight715.18 g/mol
Exact Mass714.67
IUPAC Namebis(20-methylhenicosyl) hydrogen phosphate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H91O4P/c1-43(2)39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-47-49(45,46)48-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44(3)4/h43-44H,5-42H2,1-4H3,(H,45,46)
InChIKeyVVBYREYPBPEWJJ-UHFFFAOYSA-N
XLogP16.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.18
LogP ≤ 516.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102
2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
CID 121391964
benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689

Frequently Asked Questions

What is the IUPAC name of bis(20-methylhenicosyl) hydrogen phosphate?
The IUPAC name of bis(20-methylhenicosyl) hydrogen phosphate (CID 141458391) is bis(20-methylhenicosyl) hydrogen phosphate.
What is the SMILES notation for bis(20-methylhenicosyl) hydrogen phosphate?
The canonical SMILES for bis(20-methylhenicosyl) hydrogen phosphate is CC(C)CCCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(20-methylhenicosyl) hydrogen phosphate?
The InChIKey is VVBYREYPBPEWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91O4P/c1-43(2)39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-47-49(45,46)48-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44(3)4/h43-44H,5-42H2,1-4H3,(H,45,46).
What are the key properties of bis(20-methylhenicosyl) hydrogen phosphate?
bis(20-methylhenicosyl) hydrogen phosphate has a molecular weight of 715.18 g/mol, XLogP of 16.48, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(20-methylhenicosyl) hydrogen phosphate is sourced from PubChem (CID 141458391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).