[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate

C23H36F4O6 — CID 134298035

IUPAC[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(F)(F)CCCCCC)OC(=O)C(F)(F)CCCCCC
InChIInChI=1S/C23H36F4O6/c1-5-7-9-11-13-22(24,25)20(29)32-16-18(15-31-19(28)17(3)4)33-21(30)23(26,27)14-12-10-8-6-2/h18H,3,5-16H2,1-2,4H3
InChIKeyZAYMLXXJHCRWSM-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.77
Rot. Bonds18

About [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate

[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate (PubChem CID 134298035) has the molecular formula C23H36F4O6 and a molecular weight of 484.53 g/mol. Its IUPAC name is [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate.

Molecular Properties

Compound Name[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
PubChem CID134298035
Molecular FormulaC23H36F4O6
Molecular Weight484.53 g/mol
Exact Mass484.24
IUPAC Name[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(F)(F)CCCCCC)OC(=O)C(F)(F)CCCCCC
InChIInChI=1S/C23H36F4O6/c1-5-7-9-11-13-22(24,25)20(29)32-16-18(15-31-19(28)17(3)4)33-21(30)23(26,27)14-12-10-8-6-2/h18H,3,5-16H2,1-2,4H3
InChIKeyZAYMLXXJHCRWSM-UHFFFAOYSA-N
XLogP5.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
CID 169107800
undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
CID 170089364
[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 134298005
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
[6,6,7,7,8,8,9,9-octafluoro-2-(2-methylprop-2-enoyloxymethyl)hexadecyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 146864028
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
[6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)octadecyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 153299615
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
[2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 89066600

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate?
The IUPAC name of [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate (CID 134298035) is [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate.
What is the SMILES notation for [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate?
The canonical SMILES for [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate is C=C(C)C(=O)OCC(COC(=O)C(F)(F)CCCCCC)OC(=O)C(F)(F)CCCCCC.
What is the InChIKey of [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate?
The InChIKey is ZAYMLXXJHCRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F4O6/c1-5-7-9-11-13-22(24,25)20(29)32-16-18(15-31-19(28)17(3)4)33-21(30)23(26,27)14-12-10-8-6-2/h18H,3,5-16H2,1-2,4H3.
What are the key properties of [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate?
[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate has a molecular weight of 484.53 g/mol, XLogP of 5.77, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate is sourced from PubChem (CID 134298035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).