3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid

C15H22O3 — CID 117379442

IUPAC3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CC(C)(C)C)cc1CCC(=O)O
InChIInChI=1S/C15H22O3/c1-15(2,3)10-11-5-7-13(18-4)12(9-11)6-8-14(16)17/h5,7,9H,6,8,10H2,1-4H3,(H,16,17)
InChIKeyWWJYDFITMLNZHV-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.30
Rot. Bonds5

About 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid

3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid (PubChem CID 117379442) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid
PubChem CID117379442
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CC(C)(C)C)cc1CCC(=O)O
InChIInChI=1S/C15H22O3/c1-15(2,3)10-11-5-7-13(18-4)12(9-11)6-8-14(16)17/h5,7,9H,6,8,10H2,1-4H3,(H,16,17)
InChIKeyWWJYDFITMLNZHV-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117379450
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
2-[5-[[3-(2,2-dimethylpropyl)-4-methoxyphenyl]methyl]tetrazol-2-yl]acetic acid
CID 134572293
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid
CID 112514639
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid (CID 117379442) is 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid is COc1ccc(CC(C)(C)C)cc1CCC(=O)O.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid?
The InChIKey is WWJYDFITMLNZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)10-11-5-7-13(18-4)12(9-11)6-8-14(16)17/h5,7,9H,6,8,10H2,1-4H3,(H,16,17).
What are the key properties of 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid?
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 117379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).