bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate

C42H71O10P — CID 175868555

IUPACbis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCOOC(OCC(C)OP(=O)(O)OC(C)COC(OOCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H71O10P/c1-5-7-9-11-13-15-17-19-27-33-47-49-41(39-29-23-21-24-30-39)45-35-37(3)51-53(43,44)52-38(4)36-46-42(40-31-25-22-26-32-40)50-48-34-28-20-18-16-14-12-10-8-6-2/h21-26,29-32,37-38,41-42H,5-20,27-28,33-36H2,1-4H3,(H,43,44)
InChIKeyZLSSQUWYTLUSGW-UHFFFAOYSA-N
MW766.99 g/mol
LogP12.29
Rot. Bonds36

About bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate

bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate (PubChem CID 175868555) has the molecular formula C42H71O10P and a molecular weight of 766.99 g/mol. Its IUPAC name is bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Namebis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate
PubChem CID175868555
Molecular FormulaC42H71O10P
Molecular Weight766.99 g/mol
Exact Mass766.48
IUPAC Namebis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCOOC(OCC(C)OP(=O)(O)OC(C)COC(OOCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H71O10P/c1-5-7-9-11-13-15-17-19-27-33-47-49-41(39-29-23-21-24-30-39)45-35-37(3)51-53(43,44)52-38(4)36-46-42(40-31-25-22-26-32-40)50-48-34-28-20-18-16-14-12-10-8-6-2/h21-26,29-32,37-38,41-42H,5-20,27-28,33-36H2,1-4H3,(H,43,44)
InChIKeyZLSSQUWYTLUSGW-UHFFFAOYSA-N
XLogP12.29
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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hexyl phenyl hydrogen phosphate
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alumane;phenyl tetradecyl hydrogen phosphate
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bis(1-hexoxyethyl) hydrogen phosphate
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bis(3-phenoxyundecan-2-yl) hydrogen phosphate
CID 139880759
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
1,1-diphenylethyl hexyl hydrogen phosphate
CID 67462386

Frequently Asked Questions

What is the IUPAC name of bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate?
The IUPAC name of bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate (CID 175868555) is bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate.
What is the SMILES notation for bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate?
The canonical SMILES for bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate is CCCCCCCCCCCOOC(OCC(C)OP(=O)(O)OC(C)COC(OOCCCCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate?
The InChIKey is ZLSSQUWYTLUSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71O10P/c1-5-7-9-11-13-15-17-19-27-33-47-49-41(39-29-23-21-24-30-39)45-35-37(3)51-53(43,44)52-38(4)36-46-42(40-31-25-22-26-32-40)50-48-34-28-20-18-16-14-12-10-8-6-2/h21-26,29-32,37-38,41-42H,5-20,27-28,33-36H2,1-4H3,(H,43,44).
What are the key properties of bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate?
bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate has a molecular weight of 766.99 g/mol, XLogP of 12.29, 36 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate is sourced from PubChem (CID 175868555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).