6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one

C13H18O2 — CID 21333566

IUPAC6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one
SMILESCC12C=CC(C=C1CCO)C(C)(C)C2=O
InChIInChI=1S/C13H18O2/c1-12(2)9-4-6-13(3,11(12)15)10(8-9)5-7-14/h4,6,8-9,14H,5,7H2,1-3H3
InChIKeyCCIJJVIGPSUOBK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.10
Rot. Bonds2

About 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one

6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one (PubChem CID 21333566) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one
PubChem CID21333566
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one
SMILESCC12C=CC(C=C1CCO)C(C)(C)C2=O
InChIInChI=1S/C13H18O2/c1-12(2)9-4-6-13(3,11(12)15)10(8-9)5-7-14/h4,6,8-9,14H,5,7H2,1-3H3
InChIKeyCCIJJVIGPSUOBK-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.10
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 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
The IUPAC name of 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one (CID 21333566) is 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
The canonical SMILES for 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one is CC12C=CC(C=C1CCO)C(C)(C)C2=O.
What is the InChIKey of 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
The InChIKey is CCIJJVIGPSUOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2)9-4-6-13(3,11(12)15)10(8-9)5-7-14/h4,6,8-9,14H,5,7H2,1-3H3.
What are the key properties of 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-one is sourced from PubChem (CID 21333566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).