trioctyl phosphate

C24H51O4P — CID 15733

IUPACtrioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51O4P/c1-4-7-10-13-16-19-22-26-29(25,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyWVPGXJOLGGFBCR-UHFFFAOYSA-N
MW434.64 g/mol
LogP9.23
Rot. Bonds24

About trioctyl phosphate

trioctyl phosphate (PubChem CID 15733) has the molecular formula C24H51O4P and a molecular weight of 434.64 g/mol. Its IUPAC name is trioctyl phosphate.

Molecular Properties

Compound Nametrioctyl phosphate
PubChem CID15733
Molecular FormulaC24H51O4P
Molecular Weight434.64 g/mol
Exact Mass434.35
IUPAC Nametrioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51O4P/c1-4-7-10-13-16-19-22-26-29(25,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyWVPGXJOLGGFBCR-UHFFFAOYSA-N
XLogP9.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 59.23
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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Related Compounds

Lauryl Phosphate
CID 75816
Myristyl Phosphate
CID 82327
Trilauryl phosphite
CID 76495
Dicetyl Phosphate
CID 75143
Decyl phosphate
CID 62532
Dodecylphosphate
CID 1550836
Hexadecyl phosphate
CID 19059
Monotridecyl phosphate
CID 82161
Dioctyl phosphonate
CID 6328721
Potassium Lauryl Phosphate
CID 11970398
Poly(oxy-1,2-ethanediyl), alpha-octadecyl-omega-hydroxy-, phosphate
CID 13783981
Didodecyl phosphate
CID 23467

Frequently Asked Questions

What is the IUPAC name of trioctyl phosphate?
The IUPAC name of trioctyl phosphate (CID 15733) is trioctyl phosphate.
What is the SMILES notation for trioctyl phosphate?
The canonical SMILES for trioctyl phosphate is CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of trioctyl phosphate?
The InChIKey is WVPGXJOLGGFBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P/c1-4-7-10-13-16-19-22-26-29(25,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of trioctyl phosphate?
trioctyl phosphate has a molecular weight of 434.64 g/mol, XLogP of 9.23, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl phosphate is sourced from PubChem (CID 15733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).