bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

C33H52F6O6 — CID 123252192

IUPACbis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/2C11H17F3O.C6H10O2.C5H8O2/c2*1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4-8-6(7)5(2)3;1-4(2)5(6)7-3/h2*7-9,15H,2-6H2,1H3;2,4H2,1,3H3;1H2,2-3H3
InChIKeyARFDPKJHWCRMQS-UHFFFAOYSA-N
MW658.76 g/mol
LogP8.11
Rot. Bonds7

About bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 123252192) has the molecular formula C33H52F6O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID123252192
Molecular FormulaC33H52F6O6
Molecular Weight658.76 g/mol
Exact Mass658.37
IUPAC Namebis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/2C11H17F3O.C6H10O2.C5H8O2/c2*1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4-8-6(7)5(2)3;1-4(2)5(6)7-3/h2*7-9,15H,2-6H2,1H3;2,4H2,1,3H3;1H2,2-3H3
InChIKeyARFDPKJHWCRMQS-UHFFFAOYSA-N
XLogP8.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 59752402
[8,8,8-Trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89359582
[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
CID 89359808
[9-(3,3,3-Trifluoro-2-hydroxy-2-methylpropyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89423942
[9-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutyl] 2-methylprop-2-enoate
CID 90250854
3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate
CID 90941796
Methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91226462
2-(2-Bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate
CID 91532326
[3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;ethyl 2-methylprop-2-enoate
CID 123205687
3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;ethyl 2-methylprop-2-enoate
CID 123571335
3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 123572733

Frequently Asked Questions

What is the IUPAC name of bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (CID 123252192) is bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.CC(O)(CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is ARFDPKJHWCRMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17F3O.C6H10O2.C5H8O2/c2*1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4-8-6(7)5(2)3;1-4(2)5(6)7-3/h2*7-9,15H,2-6H2,1H3;2,4H2,1,3H3;1H2,2-3H3.
What are the key properties of bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 658.76 g/mol, XLogP of 8.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 123252192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).