3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid

C15H22O3 — CID 82087443

IUPAC3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid
SMILESCCOc1cc(C)c(C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H22O3/c1-6-18-13-8-10(2)12(7-11(13)3)15(4,5)9-14(16)17/h7-8H,6,9H2,1-5H3,(H,16,17)
InChIKeyVCWOXFNUUPJZQF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.45
Rot. Bonds5

About 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid

3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 82087443) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid
PubChem CID82087443
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid
SMILESCCOc1cc(C)c(C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H22O3/c1-6-18-13-8-10(2)12(7-11(13)3)15(4,5)9-14(16)17/h7-8H,6,9H2,1-5H3,(H,16,17)
InChIKeyVCWOXFNUUPJZQF-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
2-(2,5-diethoxy-4-methylphenyl)acetic acid
CID 4286018
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
2-(5-ethoxy-2-methoxy-4-methylphenyl)-2-methylpropan-1-ol
CID 117349596
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
2-amino-2-(4-ethoxy-2,5-dimethylphenyl)propanenitrile
CID 82127377
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 82049543
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298
4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid
CID 115220199
1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
CID 94686162
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117424461
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid (CID 82087443) is 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid is CCOc1cc(C)c(C(C)(C)CC(=O)O)cc1C.
What is the InChIKey of 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is VCWOXFNUUPJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-18-13-8-10(2)12(7-11(13)3)15(4,5)9-14(16)17/h7-8H,6,9H2,1-5H3,(H,16,17).
What are the key properties of 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid?
3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 82087443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).