octyl diphenyl phosphate

C20H27O4P — CID 8290

IUPACoctyl diphenyl phosphate
SMILESCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
InChIKeyYAFOVCNAQTZDQB-UHFFFAOYSA-N
MW362.41 g/mol
LogP6.63
Rot. Bonds12

About octyl diphenyl phosphate

octyl diphenyl phosphate (PubChem CID 8290) has the molecular formula C20H27O4P and a molecular weight of 362.41 g/mol. Its IUPAC name is octyl diphenyl phosphate.

Molecular Properties

Compound Nameoctyl diphenyl phosphate
PubChem CID8290
Molecular FormulaC20H27O4P
Molecular Weight362.41 g/mol
Exact Mass362.16
IUPAC Nameoctyl diphenyl phosphate
SMILESCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
InChIKeyYAFOVCNAQTZDQB-UHFFFAOYSA-N
XLogP6.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 56.63
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 octyl diphenyl phosphate?
The IUPAC name of octyl diphenyl phosphate (CID 8290) is octyl diphenyl phosphate.
What is the SMILES notation for octyl diphenyl phosphate?
The canonical SMILES for octyl diphenyl phosphate is CCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of octyl diphenyl phosphate?
The InChIKey is YAFOVCNAQTZDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3.
What are the key properties of octyl diphenyl phosphate?
octyl diphenyl phosphate has a molecular weight of 362.41 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl diphenyl phosphate is sourced from PubChem (CID 8290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).