bis(2-methylheptadecyl) hydrogen phosphate

C36H75O4P — CID 102070249

IUPACbis(2-methylheptadecyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(C)COP(=O)(O)OCC(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H75O4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(3)33-39-41(37,38)40-34-36(4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3,(H,37,38)
InChIKeyWEONZTKKLRHRHP-UHFFFAOYSA-N
MW602.97 g/mol
LogP13.35
Rot. Bonds34

About bis(2-methylheptadecyl) hydrogen phosphate

bis(2-methylheptadecyl) hydrogen phosphate (PubChem CID 102070249) has the molecular formula C36H75O4P and a molecular weight of 602.97 g/mol. Its IUPAC name is bis(2-methylheptadecyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-methylheptadecyl) hydrogen phosphate
PubChem CID102070249
Molecular FormulaC36H75O4P
Molecular Weight602.97 g/mol
Exact Mass602.54
IUPAC Namebis(2-methylheptadecyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(C)COP(=O)(O)OCC(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H75O4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(3)33-39-41(37,38)40-34-36(4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3,(H,37,38)
InChIKeyWEONZTKKLRHRHP-UHFFFAOYSA-N
XLogP13.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.97
LogP ≤ 513.35
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(2-decylpentadecyl) hydrogen phosphate
CID 57320275
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 58641082
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-methylpropyl] octadecanoate
CID 126575031
bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 22164564
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
CID 174357558

Frequently Asked Questions

What is the IUPAC name of bis(2-methylheptadecyl) hydrogen phosphate?
The IUPAC name of bis(2-methylheptadecyl) hydrogen phosphate (CID 102070249) is bis(2-methylheptadecyl) hydrogen phosphate.
What is the SMILES notation for bis(2-methylheptadecyl) hydrogen phosphate?
The canonical SMILES for bis(2-methylheptadecyl) hydrogen phosphate is CCCCCCCCCCCCCCCC(C)COP(=O)(O)OCC(C)CCCCCCCCCCCCCCC.
What is the InChIKey of bis(2-methylheptadecyl) hydrogen phosphate?
The InChIKey is WEONZTKKLRHRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75O4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(3)33-39-41(37,38)40-34-36(4)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3,(H,37,38).
What are the key properties of bis(2-methylheptadecyl) hydrogen phosphate?
bis(2-methylheptadecyl) hydrogen phosphate has a molecular weight of 602.97 g/mol, XLogP of 13.35, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylheptadecyl) hydrogen phosphate is sourced from PubChem (CID 102070249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).