bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)

C150H221F53O34 — CID 157185392

IUPACbis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.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)(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)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H22F12O4.2C16H30O2.C10H9F5.3C10H16O4.4C9H12F6O2.C6H12O2/c2*1-4-12(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;2*1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;3*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;4*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-6(2,3)5(7)8/h2*8-10,32-33H,4-7H2,1-3H3;2*12-13H,7-11H2,1-6H3;4H,3H2,1-2H3;3*7H,4-6H2,1-3H3;4*5H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyAPBFSWZPLOCQKD-UHFFFAOYSA-N
MW3575.28 g/mol
LogP43.15
Rot. Bonds41

About bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)

bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) (PubChem CID 157185392) has the molecular formula C150H221F53O34 and a molecular weight of 3575.28 g/mol. Its IUPAC name is bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate).

Molecular Properties

Compound Namebis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
PubChem CID157185392
Molecular FormulaC150H221F53O34
Molecular Weight3575.28 g/mol
Exact Mass3573.47
IUPAC Namebis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.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)(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)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H22F12O4.2C16H30O2.C10H9F5.3C10H16O4.4C9H12F6O2.C6H12O2/c2*1-4-12(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;2*1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;3*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;4*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-6(2,3)5(7)8/h2*8-10,32-33H,4-7H2,1-3H3;2*12-13H,7-11H2,1-6H3;4H,3H2,1-2H3;3*7H,4-6H2,1-3H3;4*5H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyAPBFSWZPLOCQKD-UHFFFAOYSA-N
XLogP43.15
TPSA486.42 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds41
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003575.28
LogP ≤ 543.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?
The IUPAC name of bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) (CID 157185392) is bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate).
What is the SMILES notation for bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?
The canonical SMILES for bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.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)(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)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?
The InChIKey is APBFSWZPLOCQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22F12O4.2C16H30O2.C10H9F5.3C10H16O4.4C9H12F6O2.C6H12O2/c2*1-4-12(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;2*1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;3*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;4*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-6(2,3)5(7)8/h2*8-10,32-33H,4-7H2,1-3H3;2*12-13H,7-11H2,1-6H3;4H,3H2,1-2H3;3*7H,4-6H2,1-3H3;4*5H,4H2,1-3H3;4H2,1-3H3,(H,7,8).
What are the key properties of bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?
bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) has a molecular weight of 3575.28 g/mol, XLogP of 43.15, 41 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tetrakis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 157185392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).