tris(1-cyclohexylhexadecyl) phosphate

C66H129O4P — CID 88626297

IUPACtris(1-cyclohexylhexadecyl) phosphate
SMILESCCCCCCCCCCCCCCCC(OP(=O)(OC(CCCCCCCCCCCCCCC)C1CCCCC1)OC(CCCCCCCCCCCCCCC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C66H129O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-58-64(61-52-43-40-44-53-61)68-71(67,69-65(62-54-45-41-46-55-62)59-50-38-35-32-29-26-23-20-17-14-11-8-5-2)70-66(63-56-47-42-48-57-63)60-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h61-66H,4-60H2,1-3H3
InChIKeyNGUQONFQVLQVRR-UHFFFAOYSA-N
MW1017.73 g/mol
LogP24.43
Rot. Bonds51

About tris(1-cyclohexylhexadecyl) phosphate

tris(1-cyclohexylhexadecyl) phosphate (PubChem CID 88626297) has the molecular formula C66H129O4P and a molecular weight of 1017.73 g/mol. Its IUPAC name is tris(1-cyclohexylhexadecyl) phosphate.

Molecular Properties

Compound Nametris(1-cyclohexylhexadecyl) phosphate
PubChem CID88626297
Molecular FormulaC66H129O4P
Molecular Weight1017.73 g/mol
Exact Mass1016.96
IUPAC Nametris(1-cyclohexylhexadecyl) phosphate
SMILESCCCCCCCCCCCCCCCC(OP(=O)(OC(CCCCCCCCCCCCCCC)C1CCCCC1)OC(CCCCCCCCCCCCCCC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C66H129O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-58-64(61-52-43-40-44-53-61)68-71(67,69-65(62-54-45-41-46-55-62)59-50-38-35-32-29-26-23-20-17-14-11-8-5-2)70-66(63-56-47-42-48-57-63)60-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h61-66H,4-60H2,1-3H3
InChIKeyNGUQONFQVLQVRR-UHFFFAOYSA-N
XLogP24.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.73
LogP ≤ 524.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-cyclohexylhexadecyl) phosphate?
The IUPAC name of tris(1-cyclohexylhexadecyl) phosphate (CID 88626297) is tris(1-cyclohexylhexadecyl) phosphate.
What is the SMILES notation for tris(1-cyclohexylhexadecyl) phosphate?
The canonical SMILES for tris(1-cyclohexylhexadecyl) phosphate is CCCCCCCCCCCCCCCC(OP(=O)(OC(CCCCCCCCCCCCCCC)C1CCCCC1)OC(CCCCCCCCCCCCCCC)C1CCCCC1)C1CCCCC1.
What is the InChIKey of tris(1-cyclohexylhexadecyl) phosphate?
The InChIKey is NGUQONFQVLQVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H129O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-49-58-64(61-52-43-40-44-53-61)68-71(67,69-65(62-54-45-41-46-55-62)59-50-38-35-32-29-26-23-20-17-14-11-8-5-2)70-66(63-56-47-42-48-57-63)60-51-39-36-33-30-27-24-21-18-15-12-9-6-3/h61-66H,4-60H2,1-3H3.
What are the key properties of tris(1-cyclohexylhexadecyl) phosphate?
tris(1-cyclohexylhexadecyl) phosphate has a molecular weight of 1017.73 g/mol, XLogP of 24.43, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-cyclohexylhexadecyl) phosphate is sourced from PubChem (CID 88626297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).