bis[2-(4-methylphenyl)pentyl] hydrogen phosphate

C24H35O4P — CID 175186586

IUPACbis[2-(4-methylphenyl)pentyl] hydrogen phosphate
SMILESCCCC(COP(=O)(O)OCC(CCC)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H35O4P/c1-5-7-23(21-13-9-19(3)10-14-21)17-27-29(25,26)28-18-24(8-6-2)22-15-11-20(4)12-16-22/h9-16,23-24H,5-8,17-18H2,1-4H3,(H,25,26)
InChIKeyOMOWECOFDAQCGG-UHFFFAOYSA-N
MW418.51 g/mol
LogP6.90
Rot. Bonds12

About bis[2-(4-methylphenyl)pentyl] hydrogen phosphate

bis[2-(4-methylphenyl)pentyl] hydrogen phosphate (PubChem CID 175186586) has the molecular formula C24H35O4P and a molecular weight of 418.51 g/mol. Its IUPAC name is bis[2-(4-methylphenyl)pentyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-(4-methylphenyl)pentyl] hydrogen phosphate
PubChem CID175186586
Molecular FormulaC24H35O4P
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Namebis[2-(4-methylphenyl)pentyl] hydrogen phosphate
SMILESCCCC(COP(=O)(O)OCC(CCC)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H35O4P/c1-5-7-23(21-13-9-19(3)10-14-21)17-27-29(25,26)28-18-24(8-6-2)22-15-11-20(4)12-16-22/h9-16,23-24H,5-8,17-18H2,1-4H3,(H,25,26)
InChIKeyOMOWECOFDAQCGG-UHFFFAOYSA-N
XLogP6.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)hexanoic acid
CID 23456891
1-(1-bromopentan-2-yl)-4-methylbenzene
CID 79019482
(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
1-methyl-4-undecan-6-ylbenzene
CID 54207407
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
4-methylphenol;pentan-2-ol
CID 159232980
2-(4-methylphenyl)pentanamide
CID 91135302
N-hydroxy-4-[(2R)-1-(4-methylphenyl)sulfonylpentan-2-yl]benzamide
CID 58417597
2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 69003922
(4-propan-2-ylphenyl) propyl hydrogen phosphate
CID 175182097

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methylphenyl)pentyl] hydrogen phosphate?
The IUPAC name of bis[2-(4-methylphenyl)pentyl] hydrogen phosphate (CID 175186586) is bis[2-(4-methylphenyl)pentyl] hydrogen phosphate.
What is the SMILES notation for bis[2-(4-methylphenyl)pentyl] hydrogen phosphate?
The canonical SMILES for bis[2-(4-methylphenyl)pentyl] hydrogen phosphate is CCCC(COP(=O)(O)OCC(CCC)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of bis[2-(4-methylphenyl)pentyl] hydrogen phosphate?
The InChIKey is OMOWECOFDAQCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O4P/c1-5-7-23(21-13-9-19(3)10-14-21)17-27-29(25,26)28-18-24(8-6-2)22-15-11-20(4)12-16-22/h9-16,23-24H,5-8,17-18H2,1-4H3,(H,25,26).
What are the key properties of bis[2-(4-methylphenyl)pentyl] hydrogen phosphate?
bis[2-(4-methylphenyl)pentyl] hydrogen phosphate has a molecular weight of 418.51 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methylphenyl)pentyl] hydrogen phosphate is sourced from PubChem (CID 175186586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).