dibutyl (4-methylphenyl) phosphate

C15H25O4P — CID 526162

IUPACdibutyl (4-methylphenyl) phosphate
SMILESCCCCOP(=O)(OCCCC)Oc1ccc(C)cc1
InChIInChI=1S/C15H25O4P/c1-4-6-12-17-20(16,18-13-7-5-2)19-15-10-8-14(3)9-11-15/h8-11H,4-7,12-13H2,1-3H3
InChIKeyAXVQGNPTHCNQLJ-UHFFFAOYSA-N
MW300.33 g/mol
LogP5.12
Rot. Bonds10

About dibutyl (4-methylphenyl) phosphate

dibutyl (4-methylphenyl) phosphate (PubChem CID 526162) has the molecular formula C15H25O4P and a molecular weight of 300.33 g/mol. Its IUPAC name is dibutyl (4-methylphenyl) phosphate.

Molecular Properties

Compound Namedibutyl (4-methylphenyl) phosphate
PubChem CID526162
Molecular FormulaC15H25O4P
Molecular Weight300.33 g/mol
Exact Mass300.15
IUPAC Namedibutyl (4-methylphenyl) phosphate
SMILESCCCCOP(=O)(OCCCC)Oc1ccc(C)cc1
InChIInChI=1S/C15H25O4P/c1-4-6-12-17-20(16,18-13-7-5-2)19-15-10-8-14(3)9-11-15/h8-11H,4-7,12-13H2,1-3H3
InChIKeyAXVQGNPTHCNQLJ-UHFFFAOYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (4-methylphenyl) phosphate?
The IUPAC name of dibutyl (4-methylphenyl) phosphate (CID 526162) is dibutyl (4-methylphenyl) phosphate.
What is the SMILES notation for dibutyl (4-methylphenyl) phosphate?
The canonical SMILES for dibutyl (4-methylphenyl) phosphate is CCCCOP(=O)(OCCCC)Oc1ccc(C)cc1.
What is the InChIKey of dibutyl (4-methylphenyl) phosphate?
The InChIKey is AXVQGNPTHCNQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O4P/c1-4-6-12-17-20(16,18-13-7-5-2)19-15-10-8-14(3)9-11-15/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of dibutyl (4-methylphenyl) phosphate?
dibutyl (4-methylphenyl) phosphate has a molecular weight of 300.33 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (4-methylphenyl) phosphate is sourced from PubChem (CID 526162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).