3,3-dimethyl-2-phenoxybutanoic acid

C12H16O3 — CID 19031375

IUPAC3,3-dimethyl-2-phenoxybutanoic acid
SMILESCC(C)(C)C(Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3/c1-12(2,3)10(11(13)14)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)
InChIKeyMJKLWLFTMWTFGD-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.56
Rot. Bonds3

About 3,3-dimethyl-2-phenoxybutanoic acid

3,3-dimethyl-2-phenoxybutanoic acid (PubChem CID 19031375) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenoxybutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-phenoxybutanoic acid
PubChem CID19031375
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3,3-dimethyl-2-phenoxybutanoic acid
SMILESCC(C)(C)C(Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3/c1-12(2,3)10(11(13)14)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)
InChIKeyMJKLWLFTMWTFGD-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenoxybutanoic acid?
The IUPAC name of 3,3-dimethyl-2-phenoxybutanoic acid (CID 19031375) is 3,3-dimethyl-2-phenoxybutanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-phenoxybutanoic acid?
The canonical SMILES for 3,3-dimethyl-2-phenoxybutanoic acid is CC(C)(C)C(Oc1ccccc1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-phenoxybutanoic acid?
The InChIKey is MJKLWLFTMWTFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,3)10(11(13)14)15-9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethyl-2-phenoxybutanoic acid?
3,3-dimethyl-2-phenoxybutanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenoxybutanoic acid is sourced from PubChem (CID 19031375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).