3-methyl-3-(2-methylphenoxy)butanoic acid

C12H16O3 — CID 82077638

IUPAC3-methyl-3-(2-methylphenoxy)butanoic acid
SMILESCc1ccccc1OC(C)(C)CC(=O)O
InChIInChI=1S/C12H16O3/c1-9-6-4-5-7-10(9)15-12(2,3)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyMUSBPDFWELJCGS-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.63
Rot. Bonds4

About 3-methyl-3-(2-methylphenoxy)butanoic acid

3-methyl-3-(2-methylphenoxy)butanoic acid (PubChem CID 82077638) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methyl-3-(2-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2-methylphenoxy)butanoic acid
PubChem CID82077638
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methyl-3-(2-methylphenoxy)butanoic acid
SMILESCc1ccccc1OC(C)(C)CC(=O)O
InChIInChI=1S/C12H16O3/c1-9-6-4-5-7-10(9)15-12(2,3)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyMUSBPDFWELJCGS-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-tert-butylphenoxy)-3-methylbutanoic acid
CID 82087447
3-methyl-3-naphthalen-1-yloxybutanoic acid
CID 82085420
3-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butanoic acid
CID 82086855
2-(2-methylphenoxy)propan-2-ol
CID 21192257
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
2,3-dimethyl-3-(2-methylphenoxy)butan-2-ol
CID 175409233
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
3-(2-bromophenoxy)-3-hydroxybutanoic acid
CID 22751523
2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
CID 65248196
2-(2-methylphenoxy)-4-phenylbutan-2-ol
CID 70251454
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylphenoxy)butanoic acid?
The IUPAC name of 3-methyl-3-(2-methylphenoxy)butanoic acid (CID 82077638) is 3-methyl-3-(2-methylphenoxy)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2-methylphenoxy)butanoic acid?
The canonical SMILES for 3-methyl-3-(2-methylphenoxy)butanoic acid is Cc1ccccc1OC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-(2-methylphenoxy)butanoic acid?
The InChIKey is MUSBPDFWELJCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9-6-4-5-7-10(9)15-12(2,3)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-3-(2-methylphenoxy)butanoic acid?
3-methyl-3-(2-methylphenoxy)butanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methylphenoxy)butanoic acid is sourced from PubChem (CID 82077638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).