(2-methylphenyl)methyl dioctyl phosphate

C24H43O4P — CID 139795424

IUPAC(2-methylphenyl)methyl dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCc1ccccc1C
InChIInChI=1S/C24H43O4P/c1-4-6-8-10-12-16-20-26-29(25,27-21-17-13-11-9-7-5-2)28-22-24-19-15-14-18-23(24)3/h14-15,18-19H,4-13,16-17,20-22H2,1-3H3
InChIKeyFYBPSDOYYCCMGO-UHFFFAOYSA-N
MW426.58 g/mol
LogP8.37
Rot. Bonds19

About (2-methylphenyl)methyl dioctyl phosphate

(2-methylphenyl)methyl dioctyl phosphate (PubChem CID 139795424) has the molecular formula C24H43O4P and a molecular weight of 426.58 g/mol. Its IUPAC name is (2-methylphenyl)methyl dioctyl phosphate.

Molecular Properties

Compound Name(2-methylphenyl)methyl dioctyl phosphate
PubChem CID139795424
Molecular FormulaC24H43O4P
Molecular Weight426.58 g/mol
Exact Mass426.29
IUPAC Name(2-methylphenyl)methyl dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCc1ccccc1C
InChIInChI=1S/C24H43O4P/c1-4-6-8-10-12-16-20-26-29(25,27-21-17-13-11-9-7-5-2)28-22-24-19-15-14-18-23(24)3/h14-15,18-19H,4-13,16-17,20-22H2,1-3H3
InChIKeyFYBPSDOYYCCMGO-UHFFFAOYSA-N
XLogP8.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 58.37
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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Related Compounds

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
benzyl hexadecyl methyl phosphate
CID 57042032
potassium tris-decyl phosphate
CID 21118666
diheptyl propyl phosphate
CID 22497721
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
di(tridecoxy)phosphorylbenzene
CID 87531060

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl dioctyl phosphate?
The IUPAC name of (2-methylphenyl)methyl dioctyl phosphate (CID 139795424) is (2-methylphenyl)methyl dioctyl phosphate.
What is the SMILES notation for (2-methylphenyl)methyl dioctyl phosphate?
The canonical SMILES for (2-methylphenyl)methyl dioctyl phosphate is CCCCCCCCOP(=O)(OCCCCCCCC)OCc1ccccc1C.
What is the InChIKey of (2-methylphenyl)methyl dioctyl phosphate?
The InChIKey is FYBPSDOYYCCMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43O4P/c1-4-6-8-10-12-16-20-26-29(25,27-21-17-13-11-9-7-5-2)28-22-24-19-15-14-18-23(24)3/h14-15,18-19H,4-13,16-17,20-22H2,1-3H3.
What are the key properties of (2-methylphenyl)methyl dioctyl phosphate?
(2-methylphenyl)methyl dioctyl phosphate has a molecular weight of 426.58 g/mol, XLogP of 8.37, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl dioctyl phosphate is sourced from PubChem (CID 139795424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).