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

C14H20O3 — CID 112508341

IUPAC3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
SMILESCC(COc1ccccc1C(C)C)CC(=O)O
InChIInChI=1S/C14H20O3/c1-10(2)12-6-4-5-7-13(12)17-9-11(3)8-14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyGWZPEHNQGPWUHH-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.30
Rot. Bonds6

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

3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid (PubChem CID 112508341) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
PubChem CID112508341
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
SMILESCC(COc1ccccc1C(C)C)CC(=O)O
InChIInChI=1S/C14H20O3/c1-10(2)12-6-4-5-7-13(12)17-9-11(3)8-14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyGWZPEHNQGPWUHH-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58901647
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1-phenyl-2-(2-propan-2-ylphenoxy)ethanone
CID 43413868
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649
N-propan-2-yl-2-(2-propan-2-ylphenoxy)acetamide
CID 19168088
1-phenyl-3-(2-propan-2-ylphenoxy)propan-2-one
CID 43799955
2-(2-ethoxyphenyl)butanedioic acid
CID 112508431
4-amino-3-(2-ethoxyphenyl)pentanoic acid
CID 66098544
2-[(2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20987862
4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
CID 82091057
2-amino-4-(2-propan-2-ylphenoxy)butanoic acid
CID 63039168

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid (CID 112508341) is 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid is CC(COc1ccccc1C(C)C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid?
The InChIKey is GWZPEHNQGPWUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)12-6-4-5-7-13(12)17-9-11(3)8-14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid?
3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 112508341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).