3-(4-ethoxy-3-methylphenyl)butanoic acid

C13H18O3 — CID 82286931

IUPAC3-(4-ethoxy-3-methylphenyl)butanoic acid
SMILESCCOc1ccc(C(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18O3/c1-4-16-12-6-5-11(7-10(12)3)9(2)8-13(14)15/h5-7,9H,4,8H2,1-3H3,(H,14,15)
InChIKeyHEGBZRXLXGQTLZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-ethoxy-3-methylphenyl)butanoic acid

3-(4-ethoxy-3-methylphenyl)butanoic acid (PubChem CID 82286931) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-3-methylphenyl)butanoic acid
PubChem CID82286931
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(4-ethoxy-3-methylphenyl)butanoic acid
SMILESCCOc1ccc(C(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18O3/c1-4-16-12-6-5-11(7-10(12)3)9(2)8-13(14)15/h5-7,9H,4,8H2,1-3H3,(H,14,15)
InChIKeyHEGBZRXLXGQTLZ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760
1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
ethyl 2-amino-2-(4-ethoxy-3-methylphenyl)acetate
CID 116947153
2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116945196
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 116942673
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 3-(4-ethoxy-3-methylphenyl)butanoic acid (CID 82286931) is 3-(4-ethoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(4-ethoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 3-(4-ethoxy-3-methylphenyl)butanoic acid is CCOc1ccc(C(C)CC(=O)O)cc1C.
What is the InChIKey of 3-(4-ethoxy-3-methylphenyl)butanoic acid?
The InChIKey is HEGBZRXLXGQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-12-6-5-11(7-10(12)3)9(2)8-13(14)15/h5-7,9H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-ethoxy-3-methylphenyl)butanoic acid?
3-(4-ethoxy-3-methylphenyl)butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 82286931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).