4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid

C20H30O6 — CID 139887209

IUPAC4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid
SMILESCC(C)(C)C(CCO)(C(=O)COc1ccc(C(=O)O)c(O)c1)C(C)(C)C
InChIInChI=1S/C20H30O6/c1-18(2,3)20(9-10-21,19(4,5)6)16(23)12-26-13-7-8-14(17(24)25)15(22)11-13/h7-8,11,21-22H,9-10,12H2,1-6H3,(H,24,25)
InChIKeyXTKIPAIONZEIAA-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.50
Rot. Bonds7

About 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid

4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid (PubChem CID 139887209) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid
PubChem CID139887209
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid
SMILESCC(C)(C)C(CCO)(C(=O)COc1ccc(C(=O)O)c(O)c1)C(C)(C)C
InChIInChI=1S/C20H30O6/c1-18(2,3)20(9-10-21,19(4,5)6)16(23)12-26-13-7-8-14(17(24)25)15(22)11-13/h7-8,11,21-22H,9-10,12H2,1-6H3,(H,24,25)
InChIKeyXTKIPAIONZEIAA-UHFFFAOYSA-N
XLogP3.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
4-(2-aminoacetyl)oxy-2-hydroxybenzoic acid
CID 54434813
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
1-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 14523499

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid (CID 139887209) is 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid is CC(C)(C)C(CCO)(C(=O)COc1ccc(C(=O)O)c(O)c1)C(C)(C)C.
What is the InChIKey of 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid?
The InChIKey is XTKIPAIONZEIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-18(2,3)20(9-10-21,19(4,5)6)16(23)12-26-13-7-8-14(17(24)25)15(22)11-13/h7-8,11,21-22H,9-10,12H2,1-6H3,(H,24,25).
What are the key properties of 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid?
4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid has a molecular weight of 366.45 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 139887209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).