bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C85H119F15O12 — CID 158777809

IUPACbicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCCC(C)(C(=O)O)C(F)(F)F.CCC(C)(C(C)=O)C(F)(F)F.CCC(C)(C(C)=O)C(F)(F)F.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.O=C(O)C1CC2CC1C1C3CCC(C3)C21.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C13H14F6O.C13H18O2.C11H16O.2C10H14O.C8H12O2.2C7H11F3O.C6H9F3O2/c1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5;2*1-4-6(3,5(2)11)7(8,9)10;1-3-5(2,4(10)11)6(7,8)9/h4-8,20H,3H2,1-2H3;6-12H,1-5H2,(H,14,15);5-8,12H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;5-7H,1-4H2,(H,9,10);2*4H2,1-3H3;3H2,1-2H3,(H,10,11)
InChIKeyIQRPOTOZUOFWIW-UHFFFAOYSA-N
MW1617.84 g/mol
LogP24.46
Rot. Bonds17

About bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 158777809) has the molecular formula C85H119F15O12 and a molecular weight of 1617.84 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID158777809
Molecular FormulaC85H119F15O12
Molecular Weight1617.84 g/mol
Exact Mass1616.85
IUPAC Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCCC(C)(C(=O)O)C(F)(F)F.CCC(C)(C(C)=O)C(F)(F)F.CCC(C)(C(C)=O)C(F)(F)F.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.O=C(O)C1CC2CC1C1C3CCC(C3)C21.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C13H14F6O.C13H18O2.C11H16O.2C10H14O.C8H12O2.2C7H11F3O.C6H9F3O2/c1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5;2*1-4-6(3,5(2)11)7(8,9)10;1-3-5(2,4(10)11)6(7,8)9/h4-8,20H,3H2,1-2H3;6-12H,1-5H2,(H,14,15);5-8,12H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;5-7H,1-4H2,(H,9,10);2*4H2,1-3H3;3H2,1-2H3,(H,10,11)
InChIKeyIQRPOTOZUOFWIW-UHFFFAOYSA-N
XLogP24.46
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.84
LogP ≤ 524.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 158777809) is bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is CCC(C)(C(=O)O)C(F)(F)F.CCC(C)(C(C)=O)C(F)(F)F.CCC(C)(C(C)=O)C(F)(F)F.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.O=C(O)C1CC2CC1C1C3CCC(C3)C21.O=C(O)C1CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is IQRPOTOZUOFWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O.C13H18O2.C11H16O.2C10H14O.C8H12O2.2C7H11F3O.C6H9F3O2/c1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5;2*1-4-6(3,5(2)11)7(8,9)10;1-3-5(2,4(10)11)6(7,8)9/h4-8,20H,3H2,1-2H3;6-12H,1-5H2,(H,14,15);5-8,12H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;5-7H,1-4H2,(H,9,10);2*4H2,1-3H3;3H2,1-2H3,(H,10,11).
What are the key properties of bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 1617.84 g/mol, XLogP of 24.46, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-2-carboxylic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-(2-methylbutan-2-yl)phenol;2-methyl-2-(trifluoromethyl)butanoic acid;bis(3-methyl-3-(trifluoromethyl)pentan-2-one);tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 158777809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).