Phenyl tetrapropyl triphosphate

C18H33O10P3 — CID 3058504

IUPACdipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
SMILESCCCOP(=O)(OCCC)OP(=O)(OCCC)OP(=O)(OCCC)OC1=CC=CC=C1
InChIInChI=1S/C18H33O10P3/c1-5-14-22-29(19,23-15-6-2)27-31(21,25-17-8-4)28-30(20,24-16-7-3)26-18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3
InChIKeyWVZITCXGFJEBEW-UHFFFAOYSA-N
MW502.40 g/mol
LogP4.20
Rot. Bonds18

About Phenyl tetrapropyl triphosphate

Phenyl tetrapropyl triphosphate (PubChem CID 3058504) has the molecular formula C18H33O10P3 and a molecular weight of 502.40 g/mol. Its IUPAC name is dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate.

Molecular Properties

Compound NamePhenyl tetrapropyl triphosphate
PubChem CID3058504
Molecular FormulaC18H33O10P3
Molecular Weight502.40 g/mol
Exact Mass502.13
IUPAC Namedipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
SMILESCCCOP(=O)(OCCC)OP(=O)(OCCC)OP(=O)(OCCC)OC1=CC=CC=C1
InChIInChI=1S/C18H33O10P3/c1-5-14-22-29(19,23-15-6-2)27-31(21,25-17-8-4)28-30(20,24-16-7-3)26-18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3
InChIKeyWVZITCXGFJEBEW-UHFFFAOYSA-N
XLogP4.20
TPSA116.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms31
Complexity612

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Phenyl tetrapropyl triphosphate?
The IUPAC name of Phenyl tetrapropyl triphosphate (CID 3058504) is dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate.
What is the SMILES notation for Phenyl tetrapropyl triphosphate?
The canonical SMILES for Phenyl tetrapropyl triphosphate is CCCOP(=O)(OCCC)OP(=O)(OCCC)OP(=O)(OCCC)OC1=CC=CC=C1.
What is the InChIKey of Phenyl tetrapropyl triphosphate?
The InChIKey is WVZITCXGFJEBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O10P3/c1-5-14-22-29(19,23-15-6-2)27-31(21,25-17-8-4)28-30(20,24-16-7-3)26-18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3.
What are the key properties of Phenyl tetrapropyl triphosphate?
Phenyl tetrapropyl triphosphate has a molecular weight of 502.40 g/mol, XLogP of 4.20, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Phenyl tetrapropyl triphosphate is sourced from PubChem (CID 3058504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).