3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid

C13H18O3 — CID 115112927

IUPAC3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(CCO)cc1
InChIInChI=1S/C13H18O3/c1-13(2,9-12(15)16)11-5-3-10(4-6-11)7-8-14/h3-6,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyXWJAVNJXARSVRV-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds5

About 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid

3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid (PubChem CID 115112927) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
PubChem CID115112927
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(CCO)cc1
InChIInChI=1S/C13H18O3/c1-13(2,9-12(15)16)11-5-3-10(4-6-11)7-8-14/h3-6,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyXWJAVNJXARSVRV-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112942
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
2-[4-(2,3,3-trimethylbutan-2-yl)phenyl]ethanol
CID 175167761
4-(2-hydroxyethyl)benzoic acid
CID 506062
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
2-phenylethanol;propanoic acid
CID 70495468
6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66259564
5-(4-iodophenyl)-3,3-dimethylpentanoic acid
CID 62930555
3,3-difluoro-3-(4-propylphenyl)propanoic acid
CID 116838337
2-[4-[4-(2-hydroxyethyl)phenyl]phenyl]propan-2-ylurea
CID 155759569

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid (CID 115112927) is 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(CCO)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is XWJAVNJXARSVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,9-12(15)16)11-5-3-10(4-6-11)7-8-14/h3-6,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid?
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 115112927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).