tris(2,2,2-tributoxyethyl) phosphate

C42H87O13P — CID 168864566

IUPACtris(2,2,2-tributoxyethyl) phosphate
SMILESCCCCOC(COP(=O)(OCC(OCCCC)(OCCCC)OCCCC)OCC(OCCCC)(OCCCC)OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C42H87O13P/c1-10-19-28-44-40(45-29-20-11-2,46-30-21-12-3)37-53-56(43,54-38-41(47-31-22-13-4,48-32-23-14-5)49-33-24-15-6)55-39-42(50-34-25-16-7,51-35-26-17-8)52-36-27-18-9/h10-39H2,1-9H3
InChIKeyFEZDLVNYWVAWPG-UHFFFAOYSA-N
MW831.12 g/mol
LogP11.46
Rot. Bonds45

About tris(2,2,2-tributoxyethyl) phosphate

tris(2,2,2-tributoxyethyl) phosphate (PubChem CID 168864566) has the molecular formula C42H87O13P and a molecular weight of 831.12 g/mol. Its IUPAC name is tris(2,2,2-tributoxyethyl) phosphate.

Molecular Properties

Compound Nametris(2,2,2-tributoxyethyl) phosphate
PubChem CID168864566
Molecular FormulaC42H87O13P
Molecular Weight831.12 g/mol
Exact Mass830.59
IUPAC Nametris(2,2,2-tributoxyethyl) phosphate
SMILESCCCCOC(COP(=O)(OCC(OCCCC)(OCCCC)OCCCC)OCC(OCCCC)(OCCCC)OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C42H87O13P/c1-10-19-28-44-40(45-29-20-11-2,46-30-21-12-3)37-53-56(43,54-38-41(47-31-22-13-4,48-32-23-14-5)49-33-24-15-6)55-39-42(50-34-25-16-7,51-35-26-17-8)52-36-27-18-9/h10-39H2,1-9H3
InChIKeyFEZDLVNYWVAWPG-UHFFFAOYSA-N
XLogP11.46
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.12
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate
CID 89486636
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305
dibutyl decyl phosphate
CID 19784867
benzene;tributyl phosphate
CID 69440959
butyl dihexyl phosphate
CID 22497695
tris(2-butoxyethyl) phosphate
CID 6540
tris(butoxymethyl) phosphate
CID 22620630
alumane;2-[2-(2,2,2-tributoxyethoxy)ethoxy]acetaldehyde
CID 173456686

Frequently Asked Questions

What is the IUPAC name of tris(2,2,2-tributoxyethyl) phosphate?
The IUPAC name of tris(2,2,2-tributoxyethyl) phosphate (CID 168864566) is tris(2,2,2-tributoxyethyl) phosphate.
What is the SMILES notation for tris(2,2,2-tributoxyethyl) phosphate?
The canonical SMILES for tris(2,2,2-tributoxyethyl) phosphate is CCCCOC(COP(=O)(OCC(OCCCC)(OCCCC)OCCCC)OCC(OCCCC)(OCCCC)OCCCC)(OCCCC)OCCCC.
What is the InChIKey of tris(2,2,2-tributoxyethyl) phosphate?
The InChIKey is FEZDLVNYWVAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87O13P/c1-10-19-28-44-40(45-29-20-11-2,46-30-21-12-3)37-53-56(43,54-38-41(47-31-22-13-4,48-32-23-14-5)49-33-24-15-6)55-39-42(50-34-25-16-7,51-35-26-17-8)52-36-27-18-9/h10-39H2,1-9H3.
What are the key properties of tris(2,2,2-tributoxyethyl) phosphate?
tris(2,2,2-tributoxyethyl) phosphate has a molecular weight of 831.12 g/mol, XLogP of 11.46, 45 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,2-tributoxyethyl) phosphate is sourced from PubChem (CID 168864566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).