4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid

C14H20O3 — CID 116926908

IUPAC4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
SMILESCCOc1ccc(CCC(C)C(=O)O)cc1C
InChIInChI=1S/C14H20O3/c1-4-17-13-8-7-12(9-11(13)3)6-5-10(2)14(15)16/h7-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyBJXORXOCZOOAID-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.05
Rot. Bonds6

About 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid

4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid (PubChem CID 116926908) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
PubChem CID116926908
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
SMILESCCOc1ccc(CCC(C)C(=O)O)cc1C
InChIInChI=1S/C14H20O3/c1-4-17-13-8-7-12(9-11(13)3)6-5-10(2)14(15)16/h7-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyBJXORXOCZOOAID-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 116924946
N-[2-(4-ethoxy-3-methylphenyl)ethyl]acetamide
CID 110788838
3-amino-N-[2-(4-ethoxy-3-methylphenyl)ethyl]butanamide
CID 115154337
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
4-[2-(4-ethoxy-3-methylphenyl)ethylamino]butan-2-one
CID 115235921
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 115153737
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid (CID 116926908) is 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid is CCOc1ccc(CCC(C)C(=O)O)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid?
The InChIKey is BJXORXOCZOOAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-17-13-8-7-12(9-11(13)3)6-5-10(2)14(15)16/h7-10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid?
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116926908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).