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

C32H40F12O6 — CID 157092825

IUPAC6-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
SMILESCCC(C)(C(=O)O)C(F)(F)F.CCC(C)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C14H16O.C12H15F9O3.C6H9F3O2/c1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-6(2)8(23)24-5-4-7(22)9(13,14)10(15,16)11(17,18)12(19,20)21;1-3-5(2,4(10)11)6(7,8)9/h4-10,15H,3H2,1-2H3;6-7,22H,3-5H2,1-2H3;3H2,1-2H3,(H,10,11)
InChIKeyAEWBLSJZCKYRLY-UHFFFAOYSA-N
MW748.64 g/mol
LogP9.90
Rot. Bonds12

About 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

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 (PubChem CID 157092825) has the molecular formula C32H40F12O6 and a molecular weight of 748.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID157092825
Molecular FormulaC32H40F12O6
Molecular Weight748.64 g/mol
Exact Mass748.26
IUPAC Name6-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
SMILESCCC(C)(C(=O)O)C(F)(F)F.CCC(C)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C14H16O.C12H15F9O3.C6H9F3O2/c1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-6(2)8(23)24-5-4-7(22)9(13,14)10(15,16)11(17,18)12(19,20)21;1-3-5(2,4(10)11)6(7,8)9/h4-10,15H,3H2,1-2H3;6-7,22H,3-5H2,1-2H3;3H2,1-2H3,(H,10,11)
InChIKeyAEWBLSJZCKYRLY-UHFFFAOYSA-N
XLogP9.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.64
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C(=O)O)C(F)(F)F.CCC(C)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)c1ccc2cc(O)ccc2c1.
What is the InChIKey of 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?
The InChIKey is AEWBLSJZCKYRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C12H15F9O3.C6H9F3O2/c1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-6(2)8(23)24-5-4-7(22)9(13,14)10(15,16)11(17,18)12(19,20)21;1-3-5(2,4(10)11)6(7,8)9/h4-10,15H,3H2,1-2H3;6-7,22H,3-5H2,1-2H3;3H2,1-2H3,(H,10,11).
What are the key properties of 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?
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 has a molecular weight of 748.64 g/mol, XLogP of 9.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157092825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).