8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate

C36H44O8P2 — CID 118862448

IUPAC8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(OCCCCCCCCOP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C36H44O8P2/c1-29-11-19-33(20-12-29)41-45(37,42-34-21-13-30(2)14-22-34)39-27-9-7-5-6-8-10-28-40-46(38,43-35-23-15-31(3)16-24-35)44-36-25-17-32(4)18-26-36/h11-26H,5-10,27-28H2,1-4H3
InChIKeyHDYCQJVLSPFNJC-UHFFFAOYSA-N
MW666.69 g/mol
LogP11.13
Rot. Bonds19

About 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate

8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate (PubChem CID 118862448) has the molecular formula C36H44O8P2 and a molecular weight of 666.69 g/mol. Its IUPAC name is 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate.

Molecular Properties

Compound Name8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
PubChem CID118862448
Molecular FormulaC36H44O8P2
Molecular Weight666.69 g/mol
Exact Mass666.25
IUPAC Name8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(OCCCCCCCCOP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C36H44O8P2/c1-29-11-19-33(20-12-29)41-45(37,42-34-21-13-30(2)14-22-34)39-27-9-7-5-6-8-10-28-40-46(38,43-35-23-15-31(3)16-24-35)44-36-25-17-32(4)18-26-36/h11-26H,5-10,27-28H2,1-4H3
InChIKeyHDYCQJVLSPFNJC-UHFFFAOYSA-N
XLogP11.13
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

didodecyl (4-methylphenyl) phosphate
CID 22637276
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
hexyl diphenyl phosphate
CID 13389453
bis(4-methylphenyl) 2-methylpropyl phosphate
CID 172710371
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
heptyl pentyl phenyl phosphate
CID 21454681
guanidine;tris(4-methylphenyl) phosphate
CID 174666198

Frequently Asked Questions

What is the IUPAC name of 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate?
The IUPAC name of 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate (CID 118862448) is 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate.
What is the SMILES notation for 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate?
The canonical SMILES for 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(OCCCCCCCCOP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate?
The InChIKey is HDYCQJVLSPFNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O8P2/c1-29-11-19-33(20-12-29)41-45(37,42-34-21-13-30(2)14-22-34)39-27-9-7-5-6-8-10-28-40-46(38,43-35-23-15-31(3)16-24-35)44-36-25-17-32(4)18-26-36/h11-26H,5-10,27-28H2,1-4H3.
What are the key properties of 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate?
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate has a molecular weight of 666.69 g/mol, XLogP of 11.13, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate is sourced from PubChem (CID 118862448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).