3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid

C12H20O3 — CID 57173166

IUPAC3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CC(C)C(C(CO)C(=O)O)C(C)C1
InChIInChI=1S/C12H20O3/c1-7-4-8(2)11(9(3)5-7)10(6-13)12(14)15/h4,8-11,13H,5-6H2,1-3H3,(H,14,15)
InChIKeyOMNIDNBTKYWFKU-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.92
Rot. Bonds3

About 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid

3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid (PubChem CID 57173166) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid
PubChem CID57173166
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CC(C)C(C(CO)C(=O)O)C(C)C1
InChIInChI=1S/C12H20O3/c1-7-4-8(2)11(9(3)5-7)10(6-13)12(14)15/h4,8-11,13H,5-6H2,1-3H3,(H,14,15)
InChIKeyOMNIDNBTKYWFKU-UHFFFAOYSA-N
XLogP1.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid?
The IUPAC name of 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid (CID 57173166) is 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid is CC1=CC(C)C(C(CO)C(=O)O)C(C)C1.
What is the InChIKey of 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid?
The InChIKey is OMNIDNBTKYWFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-4-8(2)11(9(3)5-7)10(6-13)12(14)15/h4,8-11,13H,5-6H2,1-3H3,(H,14,15).
What are the key properties of 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid?
3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid has a molecular weight of 212.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid is sourced from PubChem (CID 57173166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).