3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

C16H16O3 — CID 5314847

IUPAC3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESCC1=C(O)C(=O)C2C(=O)C1CC2c1ccccc1C
InChIInChI=1S/C16H16O3/c1-8-5-3-4-6-10(8)12-7-11-9(2)14(17)16(19)13(12)15(11)18/h3-6,11-13,17H,7H2,1-2H3
InChIKeyRKLKMMUGQGYILK-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.70
Rot. Bonds1

About 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (PubChem CID 5314847) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.

Molecular Properties

Compound Name3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
PubChem CID5314847
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESCC1=C(O)C(=O)C2C(=O)C1CC2c1ccccc1C
InChIInChI=1S/C16H16O3/c1-8-5-3-4-6-10(8)12-7-11-9(2)14(17)16(19)13(12)15(11)18/h3-6,11-13,17H,7H2,1-2H3
InChIKeyRKLKMMUGQGYILK-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The IUPAC name of 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (CID 5314847) is 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.
What is the SMILES notation for 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The canonical SMILES for 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is CC1=C(O)C(=O)C2C(=O)C1CC2c1ccccc1C.
What is the InChIKey of 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The InChIKey is RKLKMMUGQGYILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-8-5-3-4-6-10(8)12-7-11-9(2)14(17)16(19)13(12)15(11)18/h3-6,11-13,17H,7H2,1-2H3.
What are the key properties of 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione has a molecular weight of 256.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-7-(2-methylphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is sourced from PubChem (CID 5314847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).