3-(2-ethoxyphenyl)-3-methylbutanoic acid

C13H18O3 — CID 81003890

IUPAC3-(2-ethoxyphenyl)-3-methylbutanoic acid
SMILESCCOc1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C13H18O3/c1-4-16-11-8-6-5-7-10(11)13(2,3)9-12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyDAIBOYJINNWUGL-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.84
Rot. Bonds5

About 3-(2-ethoxyphenyl)-3-methylbutanoic acid

3-(2-ethoxyphenyl)-3-methylbutanoic acid (PubChem CID 81003890) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-3-methylbutanoic acid
PubChem CID81003890
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-ethoxyphenyl)-3-methylbutanoic acid
SMILESCCOc1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C13H18O3/c1-4-16-11-8-6-5-7-10(11)13(2,3)9-12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyDAIBOYJINNWUGL-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethoxyphenyl)-4-methylpentan-2-one
CID 64717616
3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid
CID 82087443
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62399004
ethyl 3-(2-ethoxyphenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397772
3-(2-ethoxyphenyl)-2-fluoro-3-hydroxybutanoic acid
CID 79367358
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid
CID 115112920
4-[2-(2-methoxyethoxy)phenyl]-4-methylpentan-2-one
CID 113438517
3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
CID 117446292
2-(2-ethoxyphenyl)-2-(propylamino)propanoic acid
CID 43754018
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-ethoxyphenyl)-3-methylbutanoic acid (CID 81003890) is 3-(2-ethoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-ethoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-ethoxyphenyl)-3-methylbutanoic acid is CCOc1ccccc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(2-ethoxyphenyl)-3-methylbutanoic acid?
The InChIKey is DAIBOYJINNWUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-11-8-6-5-7-10(11)13(2,3)9-12(14)15/h5-8H,4,9H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-ethoxyphenyl)-3-methylbutanoic acid?
3-(2-ethoxyphenyl)-3-methylbutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 81003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).