3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid

C15H22O4 — CID 117419962

IUPAC3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCCc1cc(OC)c(OC)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H22O4/c1-6-10-7-11(15(2,3)9-13(16)17)14(19-5)12(8-10)18-4/h7-8H,6,9H2,1-5H3,(H,16,17)
InChIKeyXSQPHVKMZSGOAP-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.02
Rot. Bonds6

About 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid

3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid (PubChem CID 117419962) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
PubChem CID117419962
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCCc1cc(OC)c(OC)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H22O4/c1-6-10-7-11(15(2,3)9-13(16)17)14(19-5)12(8-10)18-4/h7-8H,6,9H2,1-5H3,(H,16,17)
InChIKeyXSQPHVKMZSGOAP-UHFFFAOYSA-N
XLogP3.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-ethyl-2,3-dimethoxyphenyl)-2-methylpropan-1-ol
CID 117349589
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117453988
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
2-(5-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117352962
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117433778
3-(3-hydroxy-2-methoxy-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419951
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
2-[1-(5-ethyl-2,3-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117415105
3-(4-methoxy-2-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407548
2-amino-2-(5-ethyl-2,3-dimethoxyphenyl)acetic acid
CID 117350532

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid (CID 117419962) is 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid is CCc1cc(OC)c(OC)c(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid?
The InChIKey is XSQPHVKMZSGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-10-7-11(15(2,3)9-13(16)17)14(19-5)12(8-10)18-4/h7-8H,6,9H2,1-5H3,(H,16,17).
What are the key properties of 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid?
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).