(4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate

C16H28O7P2 — CID 57166035

IUPAC(4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate
SMILESCc1ccc(OP(=O)(OCC(C)CCC(C)(C)C)OP(=O)(O)O)cc1
InChIInChI=1S/C16H28O7P2/c1-13-6-8-15(9-7-13)22-25(20,23-24(17,18)19)21-12-14(2)10-11-16(3,4)5/h6-9,14H,10-12H2,1-5H3,(H2,17,18,19)
InChIKeyUBZOUDQUPKJYMH-UHFFFAOYSA-N
MW394.34 g/mol
LogP5.07
Rot. Bonds9

About (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate

(4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate (PubChem CID 57166035) has the molecular formula C16H28O7P2 and a molecular weight of 394.34 g/mol. Its IUPAC name is (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate.

Molecular Properties

Compound Name(4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate
PubChem CID57166035
Molecular FormulaC16H28O7P2
Molecular Weight394.34 g/mol
Exact Mass394.13
IUPAC Name(4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate
SMILESCc1ccc(OP(=O)(OCC(C)CCC(C)(C)C)OP(=O)(O)O)cc1
InChIInChI=1S/C16H28O7P2/c1-13-6-8-15(9-7-13)22-25(20,23-24(17,18)19)21-12-14(2)10-11-16(3,4)5/h6-9,14H,10-12H2,1-5H3,(H2,17,18,19)
InChIKeyUBZOUDQUPKJYMH-UHFFFAOYSA-N
XLogP5.07
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylphenyl) 2-methylpropyl phosphate
CID 172710371
(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
magnesium;hydride;phosphono bis(4-propan-2-ylphenyl) phosphate
CID 173440052
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
phenyl phosphono prop-2-enyl phosphate
CID 88721079
bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate
CID 154167603
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate?
The IUPAC name of (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate (CID 57166035) is (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate.
What is the SMILES notation for (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate?
The canonical SMILES for (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate is Cc1ccc(OP(=O)(OCC(C)CCC(C)(C)C)OP(=O)(O)O)cc1.
What is the InChIKey of (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate?
The InChIKey is UBZOUDQUPKJYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7P2/c1-13-6-8-15(9-7-13)22-25(20,23-24(17,18)19)21-12-14(2)10-11-16(3,4)5/h6-9,14H,10-12H2,1-5H3,(H2,17,18,19).
What are the key properties of (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate?
(4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate has a molecular weight of 394.34 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) phosphono 2,5,5-trimethylhexyl phosphate is sourced from PubChem (CID 57166035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).