2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol

C43H71F3O8S — CID 145493683

IUPAC2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol
SMILESCC(C)C(CC(C)(C)C)(C(=O)O)C(F)(F)F.CC(C)C(CC(C)(C)C)c1ccc2cc(O)ccc2c1.CC(C)CC(C)(C(=O)OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C19H26O.C13H26O5S.C11H19F3O2/c1-13(2)18(12-19(3,4)5)16-7-6-15-11-17(20)9-8-14(15)10-16;1-10(2)9-13(6,12(3,4)5)11(14)18-7-8-19(15,16)17;1-7(2)10(8(15)16,11(12,13)14)6-9(3,4)5/h6-11,13,18,20H,12H2,1-5H3;10H,7-9H2,1-6H3,(H,15,16,17);7H,6H2,1-5H3,(H,15,16)
InChIKeyXCEWDVZXLIUENU-UHFFFAOYSA-N
MW805.09 g/mol
LogP11.95
Rot. Bonds12

About 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol

2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol (PubChem CID 145493683) has the molecular formula C43H71F3O8S and a molecular weight of 805.09 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol
PubChem CID145493683
Molecular FormulaC43H71F3O8S
Molecular Weight805.09 g/mol
Exact Mass804.48
IUPAC Name2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol
SMILESCC(C)C(CC(C)(C)C)(C(=O)O)C(F)(F)F.CC(C)C(CC(C)(C)C)c1ccc2cc(O)ccc2c1.CC(C)CC(C)(C(=O)OCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C19H26O.C13H26O5S.C11H19F3O2/c1-13(2)18(12-19(3,4)5)16-7-6-15-11-17(20)9-8-14(15)10-16;1-10(2)9-13(6,12(3,4)5)11(14)18-7-8-19(15,16)17;1-7(2)10(8(15)16,11(12,13)14)6-9(3,4)5/h6-11,13,18,20H,12H2,1-5H3;10H,7-9H2,1-6H3,(H,15,16,17);7H,6H2,1-5H3,(H,15,16)
InChIKeyXCEWDVZXLIUENU-UHFFFAOYSA-N
XLogP11.95
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 511.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol with MolForge

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Related Compounds

1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate
CID 58091968
1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-4-(6-hydroxynaphthalen-2-yl)-2,6-dimethylheptanedioate
CID 59584158
6-Ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid
CID 87508326
1,1-Difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid
CID 89031132
[(2R,3R)-2,3-difluorooctyl] (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 89671575
[(2S)-1,1,1-trifluorooctan-2-yl] (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 89671581
[(2S)-2-fluoro-2-methylheptyl] (2S)-2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate
CID 89673139
1,1-Difluoro-2-[3-(5-hydroxynaphthalen-1-yl)propoxy]-2-oxoethanesulfonic acid
CID 89843029
Ethyl 4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]cyclohexane-1-carboxylate
CID 90315763
[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
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;6-butan-2-ylnaphthalen-2-ol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
CID 91595183
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 123274225

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol?
The IUPAC name of 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol (CID 145493683) is 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol.
What is the SMILES notation for 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol?
The canonical SMILES for 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol is CC(C)C(CC(C)(C)C)(C(=O)O)C(F)(F)F.CC(C)C(CC(C)(C)C)c1ccc2cc(O)ccc2c1.CC(C)CC(C)(C(=O)OCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol?
The InChIKey is XCEWDVZXLIUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O.C13H26O5S.C11H19F3O2/c1-13(2)18(12-19(3,4)5)16-7-6-15-11-17(20)9-8-14(15)10-16;1-10(2)9-13(6,12(3,4)5)11(14)18-7-8-19(15,16)17;1-7(2)10(8(15)16,11(12,13)14)6-9(3,4)5/h6-11,13,18,20H,12H2,1-5H3;10H,7-9H2,1-6H3,(H,15,16,17);7H,6H2,1-5H3,(H,15,16).
What are the key properties of 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol?
2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol has a molecular weight of 805.09 g/mol, XLogP of 11.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-2,4-dimethylpentanoyl)oxyethanesulfonic acid;4,4-dimethyl-2-propan-2-yl-2-(trifluoromethyl)pentanoic acid;6-(2,5,5-trimethylhexan-3-yl)naphthalen-2-ol is sourced from PubChem (CID 145493683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).