3,3-dimethyl-2-phenylbutanoic acid

C12H16O2 — CID 11665557

IUPAC3,3-dimethyl-2-phenylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)
InChIKeyDAOGRNTZCLFPNH-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.90
Rot. Bonds2

About 3,3-dimethyl-2-phenylbutanoic acid

3,3-dimethyl-2-phenylbutanoic acid (PubChem CID 11665557) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-phenylbutanoic acid
PubChem CID11665557
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3,3-dimethyl-2-phenylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)
InChIKeyDAOGRNTZCLFPNH-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenylbutanoic acid?
The IUPAC name of 3,3-dimethyl-2-phenylbutanoic acid (CID 11665557) is 3,3-dimethyl-2-phenylbutanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-phenylbutanoic acid?
The canonical SMILES for 3,3-dimethyl-2-phenylbutanoic acid is CC(C)(C)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-phenylbutanoic acid?
The InChIKey is DAOGRNTZCLFPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2,3)10(11(13)14)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-phenylbutanoic acid?
3,3-dimethyl-2-phenylbutanoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenylbutanoic acid is sourced from PubChem (CID 11665557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).