3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid

C16H24O2 — CID 116926827

IUPAC3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESCc1cc(C)c(C)c(CC(C)(C)CC(=O)O)c1C
InChIInChI=1S/C16H24O2/c1-10-7-11(2)13(4)14(12(10)3)8-16(5,6)9-15(17)18/h7H,8-9H2,1-6H3,(H,17,18)
InChIKeyJGQJRDSUBQSGRJ-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.96
Rot. Bonds4

About 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid

3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid (PubChem CID 116926827) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid
PubChem CID116926827
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESCc1cc(C)c(C)c(CC(C)(C)CC(=O)O)c1C
InChIInChI=1S/C16H24O2/c1-10-7-11(2)13(4)14(12(10)3)8-16(5,6)9-15(17)18/h7H,8-9H2,1-6H3,(H,17,18)
InChIKeyJGQJRDSUBQSGRJ-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid (CID 116926827) is 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid is Cc1cc(C)c(C)c(CC(C)(C)CC(=O)O)c1C.
What is the InChIKey of 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The InChIKey is JGQJRDSUBQSGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10-7-11(2)13(4)14(12(10)3)8-16(5,6)9-15(17)18/h7H,8-9H2,1-6H3,(H,17,18).
What are the key properties of 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid has a molecular weight of 248.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid is sourced from PubChem (CID 116926827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).