3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid

C12H16O4 — CID 103465941

IUPAC3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
SMILESCOCC(O)(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C12H16O4/c1-9(11(13)14)12(15,8-16-2)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,13,14)
InChIKeyFJRYEQCPGAPUIA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.24
Rot. Bonds5

About 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid

3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid (PubChem CID 103465941) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
PubChem CID103465941
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
SMILESCOCC(O)(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C12H16O4/c1-9(11(13)14)12(15,8-16-2)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,13,14)
InChIKeyFJRYEQCPGAPUIA-UHFFFAOYSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-3-methyl-2-phenylpentan-2-ol
CID 103465659
ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
CID 103465940
2-(methoxymethyl)-3-methyl-2-phenylbutanoyl chloride
CID 87162719
3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 62396805
5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one
CID 10460440
2,3,3,5-tetramethyl-5-phenylhexanoic acid
CID 147319190
1-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-(1-methoxy-2-methylpropan-2-yl)urea
CID 122565965
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
methyl 2-ethyl-3-hydroxy-3-phenylpentanoate
CID 62394588
3,3-dimethoxy-2-phenylpropane-1,2-diol
CID 91279250
3-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpropanoic acid
CID 115112839
(1,4-dimethoxy-2,3-dimethyl-3-phenylbutan-2-yl)benzene
CID 131848966

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid?
The IUPAC name of 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid (CID 103465941) is 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid is COCC(O)(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid?
The InChIKey is FJRYEQCPGAPUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(11(13)14)12(15,8-16-2)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,13,14).
What are the key properties of 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid?
3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid is sourced from PubChem (CID 103465941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).