3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid

C15H22O2 — CID 116930728

IUPAC3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
SMILESCc1ccc(CC(C(=O)O)C(C)C)c(C)c1C
InChIInChI=1S/C15H22O2/c1-9(2)14(15(16)17)8-13-7-6-10(3)11(4)12(13)5/h6-7,9,14H,8H2,1-5H3,(H,16,17)
InChIKeyONBNQMPHYGUNFU-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.51
Rot. Bonds4

About 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid

3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid (PubChem CID 116930728) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
PubChem CID116930728
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
SMILESCc1ccc(CC(C(=O)O)C(C)C)c(C)c1C
InChIInChI=1S/C15H22O2/c1-9(2)14(15(16)17)8-13-7-6-10(3)11(4)12(13)5/h6-7,9,14H,8H2,1-5H3,(H,16,17)
InChIKeyONBNQMPHYGUNFU-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
CID 115250349
3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
CID 116930702
3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid
CID 115250292
3-methyl-2-[(2-propan-2-ylphenyl)methyl]butanoic acid
CID 58683416
2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
CID 115164361
1-(2,3,4-trimethylphenyl)propan-2-one
CID 71371849
2-amino-N-[(2,3,4-trimethylphenyl)methyl]propanamide
CID 115152411
3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
N,3-dimethyl-2-[(2,3,4-trimethylphenyl)methyl]butan-1-amine
CID 116931239
2,2-dimethyl-4-(2,3,4-trimethylphenyl)butanoic acid
CID 116926970
3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 117042453

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid (CID 116930728) is 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid is Cc1ccc(CC(C(=O)O)C(C)C)c(C)c1C.
What is the InChIKey of 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid?
The InChIKey is ONBNQMPHYGUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)14(15(16)17)8-13-7-6-10(3)11(4)12(13)5/h6-7,9,14H,8H2,1-5H3,(H,16,17).
What are the key properties of 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid?
3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116930728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).