3-(2,4,5-trimethylphenyl)butanoic acid

C13H18O2 — CID 4206732

IUPAC3-(2,4,5-trimethylphenyl)butanoic acid
SMILESCc1cc(C)c(C(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-8-5-10(3)12(6-9(8)2)11(4)7-13(14)15/h5-6,11H,7H2,1-4H3,(H,14,15)
InChIKeyBPFRLJBHYOBGRO-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.19
Rot. Bonds3

About 3-(2,4,5-trimethylphenyl)butanoic acid

3-(2,4,5-trimethylphenyl)butanoic acid (PubChem CID 4206732) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-(2,4,5-trimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2,4,5-trimethylphenyl)butanoic acid
PubChem CID4206732
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-(2,4,5-trimethylphenyl)butanoic acid
SMILESCc1cc(C)c(C(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-8-5-10(3)12(6-9(8)2)11(4)7-13(14)15/h5-6,11H,7H2,1-4H3,(H,14,15)
InChIKeyBPFRLJBHYOBGRO-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
CID 84691802
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid
CID 82490702
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510
CID 167634596
CID 167634596
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763
3-(3-bromo-2,4-dimethylphenyl)butanoic acid
CID 84809298
3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
CID 82293511
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
CID 84704398
3-(4-ethoxy-2,6-dimethylphenyl)butanoic acid
CID 83958958
3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
CID 83959363
3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethylphenyl)butanoic acid?
The IUPAC name of 3-(2,4,5-trimethylphenyl)butanoic acid (CID 4206732) is 3-(2,4,5-trimethylphenyl)butanoic acid.
What is the SMILES notation for 3-(2,4,5-trimethylphenyl)butanoic acid?
The canonical SMILES for 3-(2,4,5-trimethylphenyl)butanoic acid is Cc1cc(C)c(C(C)CC(=O)O)cc1C.
What is the InChIKey of 3-(2,4,5-trimethylphenyl)butanoic acid?
The InChIKey is BPFRLJBHYOBGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-5-10(3)12(6-9(8)2)11(4)7-13(14)15/h5-6,11H,7H2,1-4H3,(H,14,15).
What are the key properties of 3-(2,4,5-trimethylphenyl)butanoic acid?
3-(2,4,5-trimethylphenyl)butanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trimethylphenyl)butanoic acid is sourced from PubChem (CID 4206732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).