[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

C35H50F12O6 — CID 160716119

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H22F12O4.C17H28O2/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11/h8-10,32-33H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3
InChIKeyRSMMMDRSZCXPKI-UHFFFAOYSA-N
MW794.75 g/mol
LogP9.64
Rot. Bonds8

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 160716119) has the molecular formula C35H50F12O6 and a molecular weight of 794.75 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID160716119
Molecular FormulaC35H50F12O6
Molecular Weight794.75 g/mol
Exact Mass794.34
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H22F12O4.C17H28O2/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11/h8-10,32-33H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3
InChIKeyRSMMMDRSZCXPKI-UHFFFAOYSA-N
XLogP9.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.75
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 160716119) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is RSMMMDRSZCXPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4.C17H28O2/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11/h8-10,32-33H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 794.75 g/mol, XLogP of 9.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160716119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).