2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid

C13H18O3 — CID 105479177

IUPAC2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid
SMILESCC(C)CC(O)c1ccccc1CC(=O)O
InChIInChI=1S/C13H18O3/c1-9(2)7-12(14)11-6-4-3-5-10(11)8-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyAQUQTUAUUPSICA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.39
Rot. Bonds5

About 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid

2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid (PubChem CID 105479177) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid
PubChem CID105479177
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid
SMILESCC(C)CC(O)c1ccccc1CC(=O)O
InChIInChI=1S/C13H18O3/c1-9(2)7-12(14)11-6-4-3-5-10(11)8-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyAQUQTUAUUPSICA-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylphenyl)-3-methylbutan-1-ol
CID 63901974
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
2-[2-(dihydroxymethyl)phenyl]acetic acid
CID 178118262
2-(1,3-dihydroxy-5-methylhexyl)benzoic acid
CID 175478283
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520
1-(2-ethoxyphenyl)-3-methylbutan-1-ol
CID 62802877
1,3-bis(2-propan-2-ylphenyl)propan-2-one
CID 21115419
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484
CID 172781038
CID 172781038
CID 172781001
CID 172781001
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid (CID 105479177) is 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid is CC(C)CC(O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid?
The InChIKey is AQUQTUAUUPSICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)7-12(14)11-6-4-3-5-10(11)8-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid?
2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid has a molecular weight of 222.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid is sourced from PubChem (CID 105479177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).