4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid

C14H20O4 — CID 58667279

IUPAC4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid
SMILESCCC(C)(C)OCC(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-4-14(2,3)18-9-12(15)10-5-7-11(8-6-10)13(16)17/h5-8,12,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyILGGBQNQKOITBS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.62
Rot. Bonds6

About 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid

4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid (PubChem CID 58667279) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid
PubChem CID58667279
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid
SMILESCCC(C)(C)OCC(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-4-14(2,3)18-9-12(15)10-5-7-11(8-6-10)13(16)17/h5-8,12,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyILGGBQNQKOITBS-UHFFFAOYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
4-[1-(2-methylbutoxy)ethyl]benzoic acid
CID 14473442
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
butanedioic acid;2-hydroxypropanoic acid;terephthalic acid
CID 174890321
1-[4-(1-hydroxy-2-methoxyethyl)phenyl]ethanone
CID 173353549
4-(1-methoxypropyl)benzoic acid
CID 69343371
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
ethane-1,1-diol;terephthalic acid
CID 68971815
bismuthane;terephthalic acid
CID 173299583
1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)
CID 66728211
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid?
The IUPAC name of 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid (CID 58667279) is 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid?
The canonical SMILES for 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid is CCC(C)(C)OCC(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid?
The InChIKey is ILGGBQNQKOITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-14(2,3)18-9-12(15)10-5-7-11(8-6-10)13(16)17/h5-8,12,15H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid?
4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(2-methylbutan-2-yloxy)ethyl]benzoic acid is sourced from PubChem (CID 58667279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).