[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate

C22H31O4P — CID 162514629

IUPAC[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate
SMILESCC(C)c1ccc(C(c2ccc(C(C)C)cc2)C(C)(C)OP(=O)(O)O)cc1
InChIInChI=1S/C22H31O4P/c1-15(2)17-7-11-19(12-8-17)21(22(5,6)26-27(23,24)25)20-13-9-18(10-14-20)16(3)4/h7-16,21H,1-6H3,(H2,23,24,25)
InChIKeyWWCRWNMRPHVQBB-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.95
Rot. Bonds7

About [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate

[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate (PubChem CID 162514629) has the molecular formula C22H31O4P and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate
PubChem CID162514629
Molecular FormulaC22H31O4P
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate
SMILESCC(C)c1ccc(C(c2ccc(C(C)C)cc2)C(C)(C)OP(=O)(O)O)cc1
InChIInChI=1S/C22H31O4P/c1-15(2)17-7-11-19(12-8-17)21(22(5,6)26-27(23,24)25)20-13-9-18(10-14-20)16(3)4/h7-16,21H,1-6H3,(H2,23,24,25)
InChIKeyWWCRWNMRPHVQBB-UHFFFAOYSA-N
XLogP5.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate?
The IUPAC name of [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate (CID 162514629) is [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate?
The canonical SMILES for [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate is CC(C)c1ccc(C(c2ccc(C(C)C)cc2)C(C)(C)OP(=O)(O)O)cc1.
What is the InChIKey of [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate?
The InChIKey is WWCRWNMRPHVQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O4P/c1-15(2)17-7-11-19(12-8-17)21(22(5,6)26-27(23,24)25)20-13-9-18(10-14-20)16(3)4/h7-16,21H,1-6H3,(H2,23,24,25).
What are the key properties of [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate?
[2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate has a molecular weight of 390.46 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1,1-bis(4-propan-2-ylphenyl)propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 162514629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).