[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane

C46H74F12O6 — CID 91097404

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane
SMILESCCC(C)(C)C(=O)OC(C)C.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.CCC(C)CC(C)(C)C.CCC(C)c1ccccc1
InChIInChI=1S/C18H22F12O4.C10H14.C9H18O2.C9H20/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;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-6-8(2)7-9(3,4)5/h8-10,32-33H,4-7H2,1-3H3;4-9H,3H2,1-2H3;7H,6H2,1-5H3;8H,6-7H2,1-5H3
InChIKeySZFOQSGYJKWONG-UHFFFAOYSA-N
MW951.07 g/mol
LogP14.51
Rot. Bonds12

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane (PubChem CID 91097404) has the molecular formula C46H74F12O6 and a molecular weight of 951.07 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane
PubChem CID91097404
Molecular FormulaC46H74F12O6
Molecular Weight951.07 g/mol
Exact Mass950.53
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane
SMILESCCC(C)(C)C(=O)OC(C)C.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.CCC(C)CC(C)(C)C.CCC(C)c1ccccc1
InChIInChI=1S/C18H22F12O4.C10H14.C9H18O2.C9H20/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;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-6-8(2)7-9(3,4)5/h8-10,32-33H,4-7H2,1-3H3;4-9H,3H2,1-2H3;7H,6H2,1-5H3;8H,6-7H2,1-5H3
InChIKeySZFOQSGYJKWONG-UHFFFAOYSA-N
XLogP14.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.07
LogP ≤ 514.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane with MolForge

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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;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane (CID 91097404) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane is CCC(C)(C)C(=O)OC(C)C.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.CCC(C)CC(C)(C)C.CCC(C)c1ccccc1.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane?
The InChIKey is SZFOQSGYJKWONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4.C10H14.C9H18O2.C9H20/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;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-6-8(2)7-9(3,4)5/h8-10,32-33H,4-7H2,1-3H3;4-9H,3H2,1-2H3;7H,6H2,1-5H3;8H,6-7H2,1-5H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane has a molecular weight of 951.07 g/mol, XLogP of 14.51, 12 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;butan-2-ylbenzene;propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylhexane is sourced from PubChem (CID 91097404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).