[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol

C32H38F12O5 — CID 91520243

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol
SMILESCCC(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)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H22F12O4.C14H16O/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;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11/h8-10,32-33H,4-7H2,1-3H3;4-10,15H,3H2,1-2H3
InChIKeyRVKPMAKTSLKKBD-UHFFFAOYSA-N
MW730.63 g/mol
LogP9.52
Rot. Bonds7

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol (PubChem CID 91520243) has the molecular formula C32H38F12O5 and a molecular weight of 730.63 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol
PubChem CID91520243
Molecular FormulaC32H38F12O5
Molecular Weight730.63 g/mol
Exact Mass730.25
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol
SMILESCCC(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)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H22F12O4.C14H16O/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;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11/h8-10,32-33H,4-7H2,1-3H3;4-10,15H,3H2,1-2H3
InChIKeyRVKPMAKTSLKKBD-UHFFFAOYSA-N
XLogP9.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.63
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol with MolForge

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Related Compounds

[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
CID 11791748
[(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
CID 21632842
[(2S,4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 21668708
20-Nor-3alpha-acetoxy-12-hydroxy-abieta-5,7,9,11,13-pentaene
CID 102393971
[(4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl acetate
CID 13785029
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
CID 163079318
Bisdehydrodoisynolic acid
CID 10016732
1,3,5(10)-Oestratriene-3,17beta-diol, 3-non-deriv-17-HFB
CID 14702637
[(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 163086207
(-)-(Z)-Bisdehydrodoisynolic acid
CID 10039526
CID 11204886
CID 11204886
11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 11227881

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;6-butan-2-ylnaphthalen-2-ol?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol (CID 91520243) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol is 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)c1ccc2cc(O)ccc2c1.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol?
The InChIKey is RVKPMAKTSLKKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4.C14H16O/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;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11/h8-10,32-33H,4-7H2,1-3H3;4-10,15H,3H2,1-2H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol has a molecular weight of 730.63 g/mol, XLogP of 9.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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;6-butan-2-ylnaphthalen-2-ol is sourced from PubChem (CID 91520243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).