5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid

C11H16O4 — CID 170691162

IUPAC5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)C2CC(O)C1(C)C(=O)C2C(=O)O
InChIInChI=1S/C11H16O4/c1-10(2)5-4-6(12)11(10,3)8(13)7(5)9(14)15/h5-7,12H,4H2,1-3H3,(H,14,15)
InChIKeyLGMRAFANLJOCRI-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.68
Rot. Bonds1

About 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid

5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170691162) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID170691162
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)C2CC(O)C1(C)C(=O)C2C(=O)O
InChIInChI=1S/C11H16O4/c1-10(2)5-4-6(12)11(10,3)8(13)7(5)9(14)15/h5-7,12H,4H2,1-3H3,(H,14,15)
InChIKeyLGMRAFANLJOCRI-UHFFFAOYSA-N
XLogP0.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid (CID 170691162) is 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)C2CC(O)C1(C)C(=O)C2C(=O)O.
What is the InChIKey of 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LGMRAFANLJOCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2)5-4-6(12)11(10,3)8(13)7(5)9(14)15/h5-7,12H,4H2,1-3H3,(H,14,15).
What are the key properties of 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170691162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).