bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate

C24H46F3O6P — CID 174433357

IUPACbis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C.C=C(C)C(=O)OCC(F)(F)F.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P.C6H7F3O2.C2H4/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-4(2)5(10)11-3-6(7,8)9;1-2/h15-16H,5-14H2,1-4H3,(H,17,18);1,3H2,2H3;1-2H2
InChIKeyUOPAJXXHXYCRLG-UHFFFAOYSA-N
MW518.59 g/mol
LogP8.02
Rot. Bonds16

About bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate

bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate (PubChem CID 174433357) has the molecular formula C24H46F3O6P and a molecular weight of 518.59 g/mol. Its IUPAC name is bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
PubChem CID174433357
Molecular FormulaC24H46F3O6P
Molecular Weight518.59 g/mol
Exact Mass518.30
IUPAC Namebis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C.C=C(C)C(=O)OCC(F)(F)F.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P.C6H7F3O2.C2H4/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-4(2)5(10)11-3-6(7,8)9;1-2/h15-16H,5-14H2,1-4H3,(H,17,18);1,3H2,2H3;1-2H2
InChIKeyUOPAJXXHXYCRLG-UHFFFAOYSA-N
XLogP8.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
CID 139937953
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 88647523
(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
CID 90186290
CID 131883274
CID 131883274

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate (CID 174433357) is bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate.
What is the SMILES notation for bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The canonical SMILES for bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate is C=C.C=C(C)C(=O)OCC(F)(F)F.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The InChIKey is UOPAJXXHXYCRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C6H7F3O2.C2H4/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-4(2)5(10)11-3-6(7,8)9;1-2/h15-16H,5-14H2,1-4H3,(H,17,18);1,3H2,2H3;1-2H2.
What are the key properties of bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate has a molecular weight of 518.59 g/mol, XLogP of 8.02, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174433357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).