4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one

C13H20O2 — CID 596569

IUPAC4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one
SMILESCC1(O)C=CC2(C)C(=O)C1CCC2(C)C
InChIInChI=1S/C13H20O2/c1-11(2)6-5-9-10(14)12(11,3)7-8-13(9,4)15/h7-9,15H,5-6H2,1-4H3
InChIKeyXCPQVJWTRPNZJC-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.32
Rot. Bonds

About 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one

4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one (PubChem CID 596569) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one.

Molecular Properties

Compound Name4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one
PubChem CID596569
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one
SMILESCC1(O)C=CC2(C)C(=O)C1CCC2(C)C
InChIInChI=1S/C13H20O2/c1-11(2)6-5-9-10(14)12(11,3)7-8-13(9,4)15/h7-9,15H,5-6H2,1-4H3
InChIKeyXCPQVJWTRPNZJC-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
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 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one?
The IUPAC name of 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one (CID 596569) is 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one.
What is the SMILES notation for 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one?
The canonical SMILES for 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one is CC1(O)C=CC2(C)C(=O)C1CCC2(C)C.
What is the InChIKey of 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one?
The InChIKey is XCPQVJWTRPNZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-11(2)6-5-9-10(14)12(11,3)7-8-13(9,4)15/h7-9,15H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one?
4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one has a molecular weight of 208.30 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,4,8,8-tetramethylbicyclo[3.3.1]non-2-en-9-one is sourced from PubChem (CID 596569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).