2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid

C13H18O4 — CID 83842745

IUPAC2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid
SMILESCOc1ccc(C(C)(C(=O)O)C(C)C)cc1O
InChIInChI=1S/C13H18O4/c1-8(2)13(3,12(15)16)9-5-6-11(17-4)10(14)7-9/h5-8,14H,1-4H3,(H,15,16)
InChIKeyCZXMCYUKQDBCAK-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.40
Rot. Bonds4

About 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid

2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid (PubChem CID 83842745) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid
PubChem CID83842745
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid
SMILESCOc1ccc(C(C)(C(=O)O)C(C)C)cc1O
InChIInChI=1S/C13H18O4/c1-8(2)13(3,12(15)16)9-5-6-11(17-4)10(14)7-9/h5-8,14H,1-4H3,(H,15,16)
InChIKeyCZXMCYUKQDBCAK-UHFFFAOYSA-N
XLogP2.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4-methoxybenzoic acid
CID 12575
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
2-methoxy-5-(2-methylpentan-2-yl)phenol
CID 23093288
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
2-(3,4-dimethoxyphenyl)-2,4-dimethylpentanoic acid
CID 112519730
3-deuterio-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 123382824
S-[2-hydroxy-4-[hydroxy-bis(3-hydroxy-4-methoxyphenyl)methyl]phenyl] methanethioate
CID 89286429
2-(5-tert-butyl-2-methoxyphenyl)-2-methylpropanoic acid
CID 82131491
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
2-hydrazinyl-2-(4-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82131743
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
5-[2-fluoro-1-(methylamino)propan-2-yl]-2-methoxyphenol
CID 105425995

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid (CID 83842745) is 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid is COc1ccc(C(C)(C(=O)O)C(C)C)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid?
The InChIKey is CZXMCYUKQDBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)13(3,12(15)16)9-5-6-11(17-4)10(14)7-9/h5-8,14H,1-4H3,(H,15,16).
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid?
2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83842745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).