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

C14H20O3 — CID 43537580

IUPAC2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
SMILESCc1cc(OCC(C)C(=O)O)ccc1C(C)C
InChIInChI=1S/C14H20O3/c1-9(2)13-6-5-12(7-10(13)3)17-8-11(4)14(15)16/h5-7,9,11H,8H2,1-4H3,(H,15,16)
InChIKeyRIKXLXHMWRPXJD-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.22
Rot. Bonds5

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

2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid (PubChem CID 43537580) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
PubChem CID43537580
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
SMILESCc1cc(OCC(C)C(=O)O)ccc1C(C)C
InChIInChI=1S/C14H20O3/c1-9(2)13-6-5-12(7-10(13)3)17-8-11(4)14(15)16/h5-7,9,11H,8H2,1-4H3,(H,15,16)
InChIKeyRIKXLXHMWRPXJD-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 9159080
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanenitrile
CID 43367430
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510
1-(methylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 43188013
1-(dimethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 3719845
2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9170871
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
CID 2922383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid (CID 43537580) is 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid is Cc1cc(OCC(C)C(=O)O)ccc1C(C)C.
What is the InChIKey of 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
The InChIKey is RIKXLXHMWRPXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(2)13-6-5-12(7-10(13)3)17-8-11(4)14(15)16/h5-7,9,11H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid?
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 43537580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).