2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid

C13H18O3 — CID 39103888

IUPAC2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
SMILESCc1ccc(OCC(C)C)c(CC(=O)O)c1
InChIInChI=1S/C13H18O3/c1-9(2)8-16-12-5-4-10(3)6-11(12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)
InChIKeyVSPPDWXXWJCKQY-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.66
Rot. Bonds5

About 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid

2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid (PubChem CID 39103888) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
PubChem CID39103888
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
SMILESCc1ccc(OCC(C)C)c(CC(=O)O)c1
InChIInChI=1S/C13H18O3/c1-9(2)8-16-12-5-4-10(3)6-11(12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)
InChIKeyVSPPDWXXWJCKQY-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
CID 107929464
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
CID 82052022
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
[5-methyl-2-(2-methylbutoxy)phenyl]methanol
CID 63325195
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
N-methyl-1-[5-methyl-2-(2-methylpropoxy)phenyl]ethanamine
CID 43505072
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]propan-2-ol
CID 63326862

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid?
The IUPAC name of 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid (CID 39103888) is 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid?
The canonical SMILES for 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid is Cc1ccc(OCC(C)C)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid?
The InChIKey is VSPPDWXXWJCKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)8-16-12-5-4-10(3)6-11(12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid?
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid has a molecular weight of 222.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid is sourced from PubChem (CID 39103888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).