2-ethylhexyl diphenyl phosphate;phosphoric acid

C20H30O8P2 — CID 172820434

IUPAC2-ethylhexyl diphenyl phosphate;phosphoric acid
SMILESCCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1.O=P(O)(O)O
InChIInChI=1S/C20H27O4P.H3O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20;1-5(2,3)4/h6-11,13-16,18H,3-5,12,17H2,1-2H3;(H3,1,2,3,4)
InChIKeyUDQHCHJZYCXQCT-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.56
Rot. Bonds11

About 2-ethylhexyl diphenyl phosphate;phosphoric acid

2-ethylhexyl diphenyl phosphate;phosphoric acid (PubChem CID 172820434) has the molecular formula C20H30O8P2 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-ethylhexyl diphenyl phosphate;phosphoric acid.

Molecular Properties

Compound Name2-ethylhexyl diphenyl phosphate;phosphoric acid
PubChem CID172820434
Molecular FormulaC20H30O8P2
Molecular Weight460.40 g/mol
Exact Mass460.14
IUPAC Name2-ethylhexyl diphenyl phosphate;phosphoric acid
SMILESCCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1.O=P(O)(O)O
InChIInChI=1S/C20H27O4P.H3O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20;1-5(2,3)4/h6-11,13-16,18H,3-5,12,17H2,1-2H3;(H3,1,2,3,4)
InChIKeyUDQHCHJZYCXQCT-UHFFFAOYSA-N
XLogP5.56
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
[2-ethylhexoxy(hydroxy)phosphanyl] diphenyl phosphate
CID 174771557
bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate
CID 159422230
CID 87184341
CID 87184341
CID 131883274
CID 131883274
dihexan-2-yl phenyl phosphate
CID 68798686
hexyl diphenyl phosphate
CID 13389453
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
[2-ethylhexoxy(tetradecyl)phosphoryl]benzene
CID 70125181
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate
CID 87200738

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl diphenyl phosphate;phosphoric acid?
The IUPAC name of 2-ethylhexyl diphenyl phosphate;phosphoric acid (CID 172820434) is 2-ethylhexyl diphenyl phosphate;phosphoric acid.
What is the SMILES notation for 2-ethylhexyl diphenyl phosphate;phosphoric acid?
The canonical SMILES for 2-ethylhexyl diphenyl phosphate;phosphoric acid is CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1.O=P(O)(O)O.
What is the InChIKey of 2-ethylhexyl diphenyl phosphate;phosphoric acid?
The InChIKey is UDQHCHJZYCXQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O4P.H3O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20;1-5(2,3)4/h6-11,13-16,18H,3-5,12,17H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 2-ethylhexyl diphenyl phosphate;phosphoric acid?
2-ethylhexyl diphenyl phosphate;phosphoric acid has a molecular weight of 460.40 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl diphenyl phosphate;phosphoric acid is sourced from PubChem (CID 172820434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).