1,1-diphenyldecan-3-yl dihydrogen phosphate

C22H31O4P — CID 141070435

IUPAC1,1-diphenyldecan-3-yl dihydrogen phosphate
SMILESCCCCCCCC(CC(c1ccccc1)c1ccccc1)OP(=O)(O)O
InChIInChI=1S/C22H31O4P/c1-2-3-4-5-12-17-21(26-27(23,24)25)18-22(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,21-22H,2-5,12,17-18H2,1H3,(H2,23,24,25)
InChIKeySEIHDKYGUWGEGB-UHFFFAOYSA-N
MW390.46 g/mol
LogP6.05
Rot. Bonds12

About 1,1-diphenyldecan-3-yl dihydrogen phosphate

1,1-diphenyldecan-3-yl dihydrogen phosphate (PubChem CID 141070435) has the molecular formula C22H31O4P and a molecular weight of 390.46 g/mol. Its IUPAC name is 1,1-diphenyldecan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,1-diphenyldecan-3-yl dihydrogen phosphate
PubChem CID141070435
Molecular FormulaC22H31O4P
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name1,1-diphenyldecan-3-yl dihydrogen phosphate
SMILESCCCCCCCC(CC(c1ccccc1)c1ccccc1)OP(=O)(O)O
InChIInChI=1S/C22H31O4P/c1-2-3-4-5-12-17-21(26-27(23,24)25)18-22(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,21-22H,2-5,12,17-18H2,1H3,(H2,23,24,25)
InChIKeySEIHDKYGUWGEGB-UHFFFAOYSA-N
XLogP6.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
henicosan-4-yl dihydrogen phosphate
CID 175269897
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231
1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
CID 122612198
1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
CID 122613122
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyldecan-3-yl dihydrogen phosphate?
The IUPAC name of 1,1-diphenyldecan-3-yl dihydrogen phosphate (CID 141070435) is 1,1-diphenyldecan-3-yl dihydrogen phosphate.
What is the SMILES notation for 1,1-diphenyldecan-3-yl dihydrogen phosphate?
The canonical SMILES for 1,1-diphenyldecan-3-yl dihydrogen phosphate is CCCCCCCC(CC(c1ccccc1)c1ccccc1)OP(=O)(O)O.
What is the InChIKey of 1,1-diphenyldecan-3-yl dihydrogen phosphate?
The InChIKey is SEIHDKYGUWGEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O4P/c1-2-3-4-5-12-17-21(26-27(23,24)25)18-22(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,21-22H,2-5,12,17-18H2,1H3,(H2,23,24,25).
What are the key properties of 1,1-diphenyldecan-3-yl dihydrogen phosphate?
1,1-diphenyldecan-3-yl dihydrogen phosphate has a molecular weight of 390.46 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyldecan-3-yl dihydrogen phosphate is sourced from PubChem (CID 141070435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).