tricyclooctyl phosphate

C24H45O4P — CID 22995283

IUPACtricyclooctyl phosphate
SMILESO=P(OC1CCCCCCC1)(OC1CCCCCCC1)OC1CCCCCCC1
InChIInChI=1S/C24H45O4P/c25-29(26-22-16-10-4-1-5-11-17-22,27-23-18-12-6-2-7-13-19-23)28-24-20-14-8-3-9-15-21-24/h22-24H,1-21H2
InChIKeyIUYRSGKZKIRKST-UHFFFAOYSA-N
MW428.59 g/mol
LogP8.48
Rot. Bonds6

About tricyclooctyl phosphate

tricyclooctyl phosphate (PubChem CID 22995283) has the molecular formula C24H45O4P and a molecular weight of 428.59 g/mol. Its IUPAC name is tricyclooctyl phosphate.

Molecular Properties

Compound Nametricyclooctyl phosphate
PubChem CID22995283
Molecular FormulaC24H45O4P
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC Nametricyclooctyl phosphate
SMILESO=P(OC1CCCCCCC1)(OC1CCCCCCC1)OC1CCCCCCC1
InChIInChI=1S/C24H45O4P/c25-29(26-22-16-10-4-1-5-11-17-22,27-23-18-12-6-2-7-13-19-23)28-24-20-14-8-3-9-15-21-24/h22-24H,1-21H2
InChIKeyIUYRSGKZKIRKST-UHFFFAOYSA-N
XLogP8.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tricyclobutyl phosphate
CID 66609052
dicyclohexyl ethenyl phosphate
CID 152633991
cyclohexyl dimethyl phosphate;N,N-dimethylmethanamine
CID 174717121
dicyclohexyl [cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphate
CID 175086196
bis(dicyclohexyl phosphate);nickel(2+)
CID 22768614
cyclohexyl ethyl methyl phosphate
CID 66729683
cyclopentyl fluoro methyl phosphate
CID 66729749
[fluoro(methyl)phosphoryl]oxycyclohexane
CID 14366907
dicyclohexyl [cyclohexyloxy(cyclohexylsulfanyloxy)phosphoryl] phosphate
CID 88808030
[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane
CID 87979264
[ethyl(methyl)phosphoryl]oxycyclohexane
CID 66729701
azanide;cyclohexyloxy-[[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphinic acid;platinum(2+)
CID 58140306

Frequently Asked Questions

What is the IUPAC name of tricyclooctyl phosphate?
The IUPAC name of tricyclooctyl phosphate (CID 22995283) is tricyclooctyl phosphate.
What is the SMILES notation for tricyclooctyl phosphate?
The canonical SMILES for tricyclooctyl phosphate is O=P(OC1CCCCCCC1)(OC1CCCCCCC1)OC1CCCCCCC1.
What is the InChIKey of tricyclooctyl phosphate?
The InChIKey is IUYRSGKZKIRKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45O4P/c25-29(26-22-16-10-4-1-5-11-17-22,27-23-18-12-6-2-7-13-19-23)28-24-20-14-8-3-9-15-21-24/h22-24H,1-21H2.
What are the key properties of tricyclooctyl phosphate?
tricyclooctyl phosphate has a molecular weight of 428.59 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclooctyl phosphate is sourced from PubChem (CID 22995283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).