2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid

C16H24O3 — CID 116930731

IUPAC2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid
SMILESCOc1c(C)c(C)cc(C)c1CC(C(=O)O)C(C)C
InChIInChI=1S/C16H24O3/c1-9(2)13(16(17)18)8-14-11(4)7-10(3)12(5)15(14)19-6/h7,9,13H,8H2,1-6H3,(H,17,18)
InChIKeyMXNHZJUCIHRFBZ-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.52
Rot. Bonds5

About 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid

2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid (PubChem CID 116930731) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid
PubChem CID116930731
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid
SMILESCOc1c(C)c(C)cc(C)c1CC(C(=O)O)C(C)C
InChIInChI=1S/C16H24O3/c1-9(2)13(16(17)18)8-14-11(4)7-10(3)12(5)15(14)19-6/h7,9,13H,8H2,1-6H3,(H,17,18)
InChIKeyMXNHZJUCIHRFBZ-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methylpropan-2-amine
CID 117044095
2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamic acid
CID 115171197
[(2-methoxy-3,4,6-trimethylphenyl)methyl-methylamino]methanol
CID 115229239
1-N-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199468
2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid
CID 117041978
2-[(2-methoxy-3,4,6-trimethylphenyl)methylamino]acetamide
CID 115259952
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
2-(2-methoxy-3,4,6-trimethylphenyl)ethylcarbamothioic S-acid
CID 115170353
2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
CID 115250182
[1-[(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropyl]methanol
CID 116928935
(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 162884147
2-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol
CID 116927327

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid (CID 116930731) is 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid is COc1c(C)c(C)cc(C)c1CC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is MXNHZJUCIHRFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(2)13(16(17)18)8-14-11(4)7-10(3)12(5)15(14)19-6/h7,9,13H,8H2,1-6H3,(H,17,18).
What are the key properties of 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid?
2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 264.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116930731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).