1,1-diphenylethyl hexyl hydrogen phosphate

C20H27O4P — CID 67462386

IUPAC1,1-diphenylethyl hexyl hydrogen phosphate
SMILESCCCCCCOP(=O)(O)OC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H27O4P/c1-3-4-5-12-17-23-25(21,22)24-20(2,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-16H,3-5,12,17H2,1-2H3,(H,21,22)
InChIKeyMYVXVCHBIKZTHB-UHFFFAOYSA-N
MW362.41 g/mol
LogP5.66
Rot. Bonds10

About 1,1-diphenylethyl hexyl hydrogen phosphate

1,1-diphenylethyl hexyl hydrogen phosphate (PubChem CID 67462386) has the molecular formula C20H27O4P and a molecular weight of 362.41 g/mol. Its IUPAC name is 1,1-diphenylethyl hexyl hydrogen phosphate.

Molecular Properties

Compound Name1,1-diphenylethyl hexyl hydrogen phosphate
PubChem CID67462386
Molecular FormulaC20H27O4P
Molecular Weight362.41 g/mol
Exact Mass362.16
IUPAC Name1,1-diphenylethyl hexyl hydrogen phosphate
SMILESCCCCCCOP(=O)(O)OC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H27O4P/c1-3-4-5-12-17-23-25(21,22)24-20(2,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-16H,3-5,12,17H2,1-2H3,(H,21,22)
InChIKeyMYVXVCHBIKZTHB-UHFFFAOYSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.66
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

hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
CID 141475545
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
N-benzylhydroxylamine;dioctyl hydrogen phosphate
CID 159438550
4-(2-phenylpropan-2-yl)nonyl dihydrogen phosphate
CID 175185706
benzyl(octoxy)phosphinic acid
CID 57273466

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylethyl hexyl hydrogen phosphate?
The IUPAC name of 1,1-diphenylethyl hexyl hydrogen phosphate (CID 67462386) is 1,1-diphenylethyl hexyl hydrogen phosphate.
What is the SMILES notation for 1,1-diphenylethyl hexyl hydrogen phosphate?
The canonical SMILES for 1,1-diphenylethyl hexyl hydrogen phosphate is CCCCCCOP(=O)(O)OC(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenylethyl hexyl hydrogen phosphate?
The InChIKey is MYVXVCHBIKZTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O4P/c1-3-4-5-12-17-23-25(21,22)24-20(2,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-16H,3-5,12,17H2,1-2H3,(H,21,22).
What are the key properties of 1,1-diphenylethyl hexyl hydrogen phosphate?
1,1-diphenylethyl hexyl hydrogen phosphate has a molecular weight of 362.41 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylethyl hexyl hydrogen phosphate is sourced from PubChem (CID 67462386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).