6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene

C56H82F6O4 — CID 145493685

IUPAC6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene
SMILESCC(C)(C)CC(c1ccc2cc(O)ccc2c1)C(C)(C)C.CC(C)C(CC(C)(C)C)c1ccc2ccccc2c1.CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H28O.C19H26.C17H28F6O3/c1-19(2,3)13-18(20(4,5)6)16-8-7-15-12-17(21)10-9-14(15)11-16;1-14(2)18(13-19(3,4)5)17-11-10-15-8-6-7-9-16(15)12-17;1-10(8-15(25,16(18,19)20)17(21,22)23)26-12(24)11(14(5,6)7)9-13(2,3)4/h7-12,18,21H,13H2,1-6H3;6-12,14,18H,13H2,1-5H3;10-11,25H,8-9H2,1-7H3
InChIKeyFATWQWDMUAQCLI-UHFFFAOYSA-N
MW933.26 g/mol
LogP17.39
Rot. Bonds10

About 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene

6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene (PubChem CID 145493685) has the molecular formula C56H82F6O4 and a molecular weight of 933.26 g/mol. Its IUPAC name is 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene.

Molecular Properties

Compound Name6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene
PubChem CID145493685
Molecular FormulaC56H82F6O4
Molecular Weight933.26 g/mol
Exact Mass932.61
IUPAC Name6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene
SMILESCC(C)(C)CC(c1ccc2cc(O)ccc2c1)C(C)(C)C.CC(C)C(CC(C)(C)C)c1ccc2ccccc2c1.CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H28O.C19H26.C17H28F6O3/c1-19(2,3)13-18(20(4,5)6)16-8-7-15-12-17(21)10-9-14(15)11-16;1-14(2)18(13-19(3,4)5)17-11-10-15-8-6-7-9-16(15)12-17;1-10(8-15(25,16(18,19)20)17(21,22)23)26-12(24)11(14(5,6)7)9-13(2,3)4/h7-12,18,21H,13H2,1-6H3;6-12,14,18H,13H2,1-5H3;10-11,25H,8-9H2,1-7H3
InChIKeyFATWQWDMUAQCLI-UHFFFAOYSA-N
XLogP17.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 517.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene with MolForge

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Related Compounds

[(4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 44399795
(1S,4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid (4aR,9S)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthren-1-ylmethyl ester
CID 44400680
20-Nor-3alpha-acetoxy-12-hydroxy-abieta-5,7,9,11,13-pentaene
CID 102393971
Bisdehydrodoisynolic acid
CID 10016732
methyl (S)-2-(5-(4-fluorophenyl)-6-hydroxynaphthalen-2-yl)propanoate
CID 145721858
1,3,5(10)-Oestratriene-3,17beta-diol, 3-non-deriv-17-HFB
CID 14702637
(-)-(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
CID 11239532
CID 11239532
CID 11331473
CID 11331473
11-[(6R,7S,13S,16R)-6-fluoro-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 11331603

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene?
The IUPAC name of 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene (CID 145493685) is 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene.
What is the SMILES notation for 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene?
The canonical SMILES for 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene is CC(C)(C)CC(c1ccc2cc(O)ccc2c1)C(C)(C)C.CC(C)C(CC(C)(C)C)c1ccc2ccccc2c1.CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene?
The InChIKey is FATWQWDMUAQCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O.C19H26.C17H28F6O3/c1-19(2,3)13-18(20(4,5)6)16-8-7-15-12-17(21)10-9-14(15)11-16;1-14(2)18(13-19(3,4)5)17-11-10-15-8-6-7-9-16(15)12-17;1-10(8-15(25,16(18,19)20)17(21,22)23)26-12(24)11(14(5,6)7)9-13(2,3)4/h7-12,18,21H,13H2,1-6H3;6-12,14,18H,13H2,1-5H3;10-11,25H,8-9H2,1-7H3.
What are the key properties of 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene?
6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene has a molecular weight of 933.26 g/mol, XLogP of 17.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,5,5-tetramethylhexan-3-yl)naphthalen-2-ol;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate;2-(2,5,5-trimethylhexan-3-yl)naphthalene is sourced from PubChem (CID 145493685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).