3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid

C14H20O3 — CID 612821

IUPAC3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(O)c1C
InChIInChI=1S/C14H20O3/c1-8-6-9(2)12(13(17)10(8)3)14(4,5)7-11(15)16/h6,17H,7H2,1-5H3,(H,15,16)
InChIKeyHCWNNDVHYQWAMD-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.07
Rot. Bonds3

About 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid

3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid (PubChem CID 612821) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
PubChem CID612821
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(O)c1C
InChIInChI=1S/C14H20O3/c1-8-6-9(2)12(13(17)10(8)3)14(4,5)7-11(15)16/h6,17H,7H2,1-5H3,(H,15,16)
InChIKeyHCWNNDVHYQWAMD-UHFFFAOYSA-N
XLogP3.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid (CID 612821) is 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid is Cc1cc(C)c(C(C)(C)CC(=O)O)c(O)c1C.
What is the InChIKey of 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid?
The InChIKey is HCWNNDVHYQWAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-6-9(2)12(13(17)10(8)3)14(4,5)7-11(15)16/h6,17H,7H2,1-5H3,(H,15,16).
What are the key properties of 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid?
3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 612821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).