3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid

C15H22O5 — CID 62397828

IUPAC3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
SMILESCOc1ccc(OC)c(C(C)(O)C(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22O5/c1-9(2)13(14(16)17)15(3,18)11-8-10(19-4)6-7-12(11)20-5/h6-9,13,18H,1-5H3,(H,16,17)
InChIKeyJQFNIBODGNJIRX-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.27
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid

3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid (PubChem CID 62397828) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
PubChem CID62397828
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
SMILESCOc1ccc(OC)c(C(C)(O)C(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22O5/c1-9(2)13(14(16)17)15(3,18)11-8-10(19-4)6-7-12(11)20-5/h6-9,13,18H,1-5H3,(H,16,17)
InChIKeyJQFNIBODGNJIRX-UHFFFAOYSA-N
XLogP2.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62395777
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
2-tert-butyl-1-methoxy-4-propan-2-yloxybenzene
CID 13056323
3-(2,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62398844
2-fluoro-3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoic acid
CID 79366441
methyl 3-(2,4-dimethoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 62393818
3-(2,5-dimethoxyphenyl)-3-hydroxypentanoic acid
CID 112501672
2-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82117037
2-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]pentanoic acid
CID 83042755
2-(diethylamino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 43803580
2-[acetyl(methyl)amino]-2-(2,5-dimethoxyphenyl)propanoic acid
CID 63703486
2-(2,5-dimethoxyphenyl)-2-methylpropanal
CID 82077627

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid (CID 62397828) is 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid is COc1ccc(OC)c(C(C)(O)C(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
The InChIKey is JQFNIBODGNJIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(2)13(14(16)17)15(3,18)11-8-10(19-4)6-7-12(11)20-5/h6-9,13,18H,1-5H3,(H,16,17).
What are the key properties of 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid?
3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 62397828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).