3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid

C13H18O3 — CID 16773331

IUPAC3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
SMILESCc1cc(OCCC(=O)O)ccc1C(C)C
InChIInChI=1S/C13H18O3/c1-9(2)12-5-4-11(8-10(12)3)16-7-6-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyOESWSKZPVZWEQI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.97
Rot. Bonds5

About 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid

3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid (PubChem CID 16773331) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
PubChem CID16773331
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
SMILESCc1cc(OCCC(=O)O)ccc1C(C)C
InChIInChI=1S/C13H18O3/c1-9(2)12-5-4-11(8-10(12)3)16-7-6-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyOESWSKZPVZWEQI-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid
CID 60987347
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9170871
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
CID 2922383
2-[cyclopropyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]acetic acid
CID 60835313

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid (CID 16773331) is 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid is Cc1cc(OCCC(=O)O)ccc1C(C)C.
What is the InChIKey of 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
The InChIKey is OESWSKZPVZWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)12-5-4-11(8-10(12)3)16-7-6-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 16773331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).