tris(1,1,2-tributoxyoctyl) phosphate

C60H123O13P — CID 87576352

IUPACtris(1,1,2-tributoxyoctyl) phosphate
SMILESCCCCCCC(OCCCC)C(OCCCC)(OCCCC)OP(=O)(OC(OCCCC)(OCCCC)C(CCCCCC)OCCCC)OC(OCCCC)(OCCCC)C(CCCCCC)OCCCC
InChIInChI=1S/C60H123O13P/c1-13-25-37-40-43-55(62-46-28-16-4)58(65-49-31-19-7,66-50-32-20-8)71-74(61,72-59(67-51-33-21-9,68-52-34-22-10)56(63-47-29-17-5)44-41-38-26-14-2)73-60(69-53-35-23-11,70-54-36-24-12)57(64-48-30-18-6)45-42-39-27-15-3/h55-57H,13-54H2,1-12H3
InChIKeySLMYGZKOYSYTAS-UHFFFAOYSA-N
MW1083.60 g/mol
LogP18.47
Rot. Bonds60

About tris(1,1,2-tributoxyoctyl) phosphate

tris(1,1,2-tributoxyoctyl) phosphate (PubChem CID 87576352) has the molecular formula C60H123O13P and a molecular weight of 1083.60 g/mol. Its IUPAC name is tris(1,1,2-tributoxyoctyl) phosphate.

Molecular Properties

Compound Nametris(1,1,2-tributoxyoctyl) phosphate
PubChem CID87576352
Molecular FormulaC60H123O13P
Molecular Weight1083.60 g/mol
Exact Mass1082.87
IUPAC Nametris(1,1,2-tributoxyoctyl) phosphate
SMILESCCCCCCC(OCCCC)C(OCCCC)(OCCCC)OP(=O)(OC(OCCCC)(OCCCC)C(CCCCCC)OCCCC)OC(OCCCC)(OCCCC)C(CCCCCC)OCCCC
InChIInChI=1S/C60H123O13P/c1-13-25-37-40-43-55(62-46-28-16-4)58(65-49-31-19-7,66-50-32-20-8)71-74(61,72-59(67-51-33-21-9,68-52-34-22-10)56(63-47-29-17-5)44-41-38-26-14-2)73-60(69-53-35-23-11,70-54-36-24-12)57(64-48-30-18-6)45-42-39-27-15-3/h55-57H,13-54H2,1-12H3
InChIKeySLMYGZKOYSYTAS-UHFFFAOYSA-N
XLogP18.47
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds60
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.60
LogP ≤ 518.47
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'}

Analyze tris(1,1,2-tributoxyoctyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
1,1,1,2-tetrakis(3,3,3-trifluoropropoxy)decane
CID 150127920
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 87402507
1,1-dibutoxy-1,2-di(propan-2-yloxy)decane
CID 151291565
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
3-(tributoxymethyl)undec-1-ene
CID 150329897
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596

Frequently Asked Questions

What is the IUPAC name of tris(1,1,2-tributoxyoctyl) phosphate?
The IUPAC name of tris(1,1,2-tributoxyoctyl) phosphate (CID 87576352) is tris(1,1,2-tributoxyoctyl) phosphate.
What is the SMILES notation for tris(1,1,2-tributoxyoctyl) phosphate?
The canonical SMILES for tris(1,1,2-tributoxyoctyl) phosphate is CCCCCCC(OCCCC)C(OCCCC)(OCCCC)OP(=O)(OC(OCCCC)(OCCCC)C(CCCCCC)OCCCC)OC(OCCCC)(OCCCC)C(CCCCCC)OCCCC.
What is the InChIKey of tris(1,1,2-tributoxyoctyl) phosphate?
The InChIKey is SLMYGZKOYSYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H123O13P/c1-13-25-37-40-43-55(62-46-28-16-4)58(65-49-31-19-7,66-50-32-20-8)71-74(61,72-59(67-51-33-21-9,68-52-34-22-10)56(63-47-29-17-5)44-41-38-26-14-2)73-60(69-53-35-23-11,70-54-36-24-12)57(64-48-30-18-6)45-42-39-27-15-3/h55-57H,13-54H2,1-12H3.
What are the key properties of tris(1,1,2-tributoxyoctyl) phosphate?
tris(1,1,2-tributoxyoctyl) phosphate has a molecular weight of 1083.60 g/mol, XLogP of 18.47, 60 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,2-tributoxyoctyl) phosphate is sourced from PubChem (CID 87576352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).