[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate

C23H41O4P — CID 66887191

IUPAC[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate
SMILESCCCCC(CC)Cc1c(C)ccc(OP(=O)(O)O)c1CC(CC)CCCC
InChIInChI=1S/C23H41O4P/c1-6-10-12-19(8-3)16-21-18(5)14-15-23(27-28(24,25)26)22(21)17-20(9-4)13-11-7-2/h14-15,19-20H,6-13,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyLFXLFOXOUULNDN-UHFFFAOYSA-N
MW412.55 g/mol
LogP6.98
Rot. Bonds14

About [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate

[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate (PubChem CID 66887191) has the molecular formula C23H41O4P and a molecular weight of 412.55 g/mol. Its IUPAC name is [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate
PubChem CID66887191
Molecular FormulaC23H41O4P
Molecular Weight412.55 g/mol
Exact Mass412.27
IUPAC Name[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate
SMILESCCCCC(CC)Cc1c(C)ccc(OP(=O)(O)O)c1CC(CC)CCCC
InChIInChI=1S/C23H41O4P/c1-6-10-12-19(8-3)16-21-18(5)14-15-23(27-28(24,25)26)22(21)17-20(9-4)13-11-7-2/h14-15,19-20H,6-13,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyLFXLFOXOUULNDN-UHFFFAOYSA-N
XLogP6.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphite
CID 70577163
[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
CID 150964075
(2,6-dibutyl-3-methylphenyl) dihydrogen phosphate
CID 151482301
2-[4-chloro-3-(2-ethylhexyl)-2-methylphenoxy]acetic acid
CID 67633723
CID 87184341
CID 87184341
CID 131883274
CID 131883274
[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate
CID 22481171
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate?
The IUPAC name of [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate (CID 66887191) is [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate is CCCCC(CC)Cc1c(C)ccc(OP(=O)(O)O)c1CC(CC)CCCC.
What is the InChIKey of [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate?
The InChIKey is LFXLFOXOUULNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O4P/c1-6-10-12-19(8-3)16-21-18(5)14-15-23(27-28(24,25)26)22(21)17-20(9-4)13-11-7-2/h14-15,19-20H,6-13,16-17H2,1-5H3,(H2,24,25,26).
What are the key properties of [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate?
[2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate has a molecular weight of 412.55 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-ethylhexyl)-4-methylphenyl] dihydrogen phosphate is sourced from PubChem (CID 66887191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).