[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate

C22H30F12O4 — CID 143668207

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESCC(C)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)C(C)(C)C
InChIInChI=1S/C22H30F12O4/c1-10(2)16(6,15(3,4)5)14(35)38-13-8-11(17(36,19(23,24)25)20(26,27)28)7-12(9-13)18(37,21(29,30)31)22(32,33)34/h10-13,36-37H,7-9H2,1-6H3
InChIKeyKDNNSNSVKBMCLX-UHFFFAOYSA-N
MW586.45 g/mol
LogP6.73
Rot. Bonds5

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate (PubChem CID 143668207) has the molecular formula C22H30F12O4 and a molecular weight of 586.45 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate
PubChem CID143668207
Molecular FormulaC22H30F12O4
Molecular Weight586.45 g/mol
Exact Mass586.20
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESCC(C)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)C(C)(C)C
InChIInChI=1S/C22H30F12O4/c1-10(2)16(6,15(3,4)5)14(35)38-13-8-11(17(36,19(23,24)25)20(26,27)28)7-12(9-13)18(37,21(29,30)31)22(32,33)34/h10-13,36-37H,7-9H2,1-6H3
InChIKeyKDNNSNSVKBMCLX-UHFFFAOYSA-N
XLogP6.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.45
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
CID 89187951
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 91496896
2-[3-(1-ethoxyethoxy)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58720464
2-[3-butan-2-yloxy-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59752408
[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
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 118222030
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate
CID 58436068
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
CID 59260530
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] trifluoromethanesulfonate
CID 58388557
1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002494
[3-(2,3,3-trimethylbutan-2-yl)cyclobutyl] 2,2-dimethylpropanoate
CID 90148549

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate (CID 143668207) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate is CC(C)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)C(C)(C)C.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The InChIKey is KDNNSNSVKBMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F12O4/c1-10(2)16(6,15(3,4)5)14(35)38-13-8-11(17(36,19(23,24)25)20(26,27)28)7-12(9-13)18(37,21(29,30)31)22(32,33)34/h10-13,36-37H,7-9H2,1-6H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate has a molecular weight of 586.45 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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] 2,3,3-trimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 143668207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).