2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid

C24H33O6P — CID 67913752

IUPAC2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H27O4P.C4H6O2/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;1-3(2)4(5)6/h6-11,13-16,18H,3-5,12,17H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyKGEIOPXUNYRAOA-UHFFFAOYSA-N
MW448.50 g/mol
LogP7.13
Rot. Bonds12

About 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid

2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid (PubChem CID 67913752) has the molecular formula C24H33O6P and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
PubChem CID67913752
Molecular FormulaC24H33O6P
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H27O4P.C4H6O2/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;1-3(2)4(5)6/h6-11,13-16,18H,3-5,12,17H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyKGEIOPXUNYRAOA-UHFFFAOYSA-N
XLogP7.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
[2-ethylhexoxy(hydroxy)phosphanyl] diphenyl phosphate
CID 174771557
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
CID 139937953
bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate
CID 87200738
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
dihexan-2-yl phenyl phosphate
CID 68798686
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate
CID 159422230
hexyl diphenyl phosphate
CID 13389453
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
[2-ethylhexoxy(tetradecyl)phosphoryl]benzene
CID 70125181

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid?
The IUPAC name of 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid (CID 67913752) is 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid?
The InChIKey is KGEIOPXUNYRAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O4P.C4H6O2/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;1-3(2)4(5)6/h6-11,13-16,18H,3-5,12,17H2,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid?
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid has a molecular weight of 448.50 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid is sourced from PubChem (CID 67913752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).