2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid

C26H35F3O6 — CID 160998631

IUPAC2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)O.CCC(C)(C(=O)O)C(F)(F)F.CCC(C)c1ccc2ccccc2c1
InChIInChI=1S/C14H16.C6H9F3O2.C6H10O4/c1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-5(2,4(10)11)6(7,8)9;1-3(5(7)8)4(2)6(9)10/h4-11H,3H2,1-2H3;3H2,1-2H3,(H,10,11);3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKeyTVOODGSPMFKSIJ-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.83
Rot. Bonds7

About 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid

2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid (PubChem CID 160998631) has the molecular formula C26H35F3O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid
PubChem CID160998631
Molecular FormulaC26H35F3O6
Molecular Weight500.55 g/mol
Exact Mass500.24
IUPAC Name2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)O.CCC(C)(C(=O)O)C(F)(F)F.CCC(C)c1ccc2ccccc2c1
InChIInChI=1S/C14H16.C6H9F3O2.C6H10O4/c1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-5(2,4(10)11)6(7,8)9;1-3(5(7)8)4(2)6(9)10/h4-11H,3H2,1-2H3;3H2,1-2H3,(H,10,11);3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKeyTVOODGSPMFKSIJ-UHFFFAOYSA-N
XLogP6.83
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-butan-2-ylnaphthalen-2-ol;2-methyl-2-(trifluoromethyl)butanoic acid;(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 2-methylbutanoate
CID 157092825
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
2-naphthalen-2-ylbutanoic acid
CID 27266
2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032
6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
3-amino-3-methyl-2-naphthalen-2-ylbutanoic acid;hydrochloride
CID 70202945
(2R,3S)-N,N-diethyl-2-fluoro-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanamide
CID 102115212
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid
CID 155645481
3-[(2-methylpropan-2-yl)oxycarbonyl]-5-naphthalen-2-yl-2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1-oxopropan-2-yl]heptanoic acid
CID 59812430
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
2-amino-4-[(2-methylpropan-2-yl)oxy]-3-naphthalen-2-yl-4-oxobutanoic acid
CID 57376493

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid (CID 160998631) is 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid is CC(C(=O)O)C(C)C(=O)O.CCC(C)(C(=O)O)C(F)(F)F.CCC(C)c1ccc2ccccc2c1.
What is the InChIKey of 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid?
The InChIKey is TVOODGSPMFKSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C6H9F3O2.C6H10O4/c1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-5(2,4(10)11)6(7,8)9;1-3(5(7)8)4(2)6(9)10/h4-11H,3H2,1-2H3;3H2,1-2H3,(H,10,11);3-4H,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid?
2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid has a molecular weight of 500.55 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylnaphthalene;2,3-dimethylbutanedioic acid;2-methyl-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 160998631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).