tris(3-pentadecoxypropyl) phosphate

C54H111O7P — CID 126525532

IUPACtris(3-pentadecoxypropyl) phosphate
SMILESCCCCCCCCCCCCCCCOCCCOP(=O)(OCCCOCCCCCCCCCCCCCCC)OCCCOCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111O7P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-56-49-43-52-59-62(55,60-53-44-50-57-47-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-54-45-51-58-48-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyPBWYMKPNWZIUKW-UHFFFAOYSA-N
MW903.45 g/mol
LogP18.64
Rot. Bonds57

About tris(3-pentadecoxypropyl) phosphate

tris(3-pentadecoxypropyl) phosphate (PubChem CID 126525532) has the molecular formula C54H111O7P and a molecular weight of 903.45 g/mol. Its IUPAC name is tris(3-pentadecoxypropyl) phosphate.

Molecular Properties

Compound Nametris(3-pentadecoxypropyl) phosphate
PubChem CID126525532
Molecular FormulaC54H111O7P
Molecular Weight903.45 g/mol
Exact Mass902.81
IUPAC Nametris(3-pentadecoxypropyl) phosphate
SMILESCCCCCCCCCCCCCCCOCCCOP(=O)(OCCCOCCCCCCCCCCCCCCC)OCCCOCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111O7P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-56-49-43-52-59-62(55,60-53-44-50-57-47-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-54-45-51-58-48-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyPBWYMKPNWZIUKW-UHFFFAOYSA-N
XLogP18.64
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds57
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.45
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
azane;didodecyl ethyl phosphate
CID 170436215
tris(2-butoxyethyl) phosphate
CID 6540
bis(2-bromoethyl) undecyl phosphate
CID 54074292
2-hydroxyethyl ditridecyl phosphate
CID 86141691

Frequently Asked Questions

What is the IUPAC name of tris(3-pentadecoxypropyl) phosphate?
The IUPAC name of tris(3-pentadecoxypropyl) phosphate (CID 126525532) is tris(3-pentadecoxypropyl) phosphate.
What is the SMILES notation for tris(3-pentadecoxypropyl) phosphate?
The canonical SMILES for tris(3-pentadecoxypropyl) phosphate is CCCCCCCCCCCCCCCOCCCOP(=O)(OCCCOCCCCCCCCCCCCCCC)OCCCOCCCCCCCCCCCCCCC.
What is the InChIKey of tris(3-pentadecoxypropyl) phosphate?
The InChIKey is PBWYMKPNWZIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111O7P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-56-49-43-52-59-62(55,60-53-44-50-57-47-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-54-45-51-58-48-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3.
What are the key properties of tris(3-pentadecoxypropyl) phosphate?
tris(3-pentadecoxypropyl) phosphate has a molecular weight of 903.45 g/mol, XLogP of 18.64, 57 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-pentadecoxypropyl) phosphate is sourced from PubChem (CID 126525532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).