2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate

C22H43O6P — CID 139937953

IUPAC2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C22H43O6P/c1-7-11-13-20(9-3)17-27-29(24,26-16-15-25-22(23)19(5)6)28-18-21(10-4)14-12-8-2/h20-21H,5,7-18H2,1-4,6H3
InChIKeyRXVCHIOCGZJLFI-UHFFFAOYSA-N
MW434.55 g/mol
LogP6.70
Rot. Bonds19

About 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate

2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate (PubChem CID 139937953) has the molecular formula C22H43O6P and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
PubChem CID139937953
Molecular FormulaC22H43O6P
Molecular Weight434.55 g/mol
Exact Mass434.28
IUPAC Name2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C22H43O6P/c1-7-11-13-20(9-3)17-27-29(24,26-16-15-25-22(23)19(5)6)28-18-21(10-4)14-12-8-2/h20-21H,5,7-18H2,1-4,6H3
InChIKeyRXVCHIOCGZJLFI-UHFFFAOYSA-N
XLogP6.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174433357
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
2-[2-[(1S)-1-hydroxy-2-methylprop-2-enoxy]ethoxy-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 59266096
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
CID 16704221
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 88557416

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate (CID 139937953) is 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOP(=O)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is RXVCHIOCGZJLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O6P/c1-7-11-13-20(9-3)17-27-29(24,26-16-15-25-22(23)19(5)6)28-18-21(10-4)14-12-8-2/h20-21H,5,7-18H2,1-4,6H3.
What are the key properties of 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate?
2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 434.55 g/mol, XLogP of 6.70, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139937953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).