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

C12H16O2 — CID 21333567

IUPAC6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one
SMILESCC1(C)C(=O)C2C=CC1C=C2CCO
InChIInChI=1S/C12H16O2/c1-12(2)9-3-4-10(11(12)14)8(7-9)5-6-13/h3-4,7,9-10,13H,5-6H2,1-2H3
InChIKeyCCFCEYYPGUFSMC-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.71
Rot. Bonds2

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

6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one (PubChem CID 21333567) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one
PubChem CID21333567
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one
SMILESCC1(C)C(=O)C2C=CC1C=C2CCO
InChIInChI=1S/C12H16O2/c1-12(2)9-3-4-10(11(12)14)8(7-9)5-6-13/h3-4,7,9-10,13H,5-6H2,1-2H3
InChIKeyCCFCEYYPGUFSMC-UHFFFAOYSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.71
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)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
The IUPAC name of 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one (CID 21333567) is 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
The canonical SMILES for 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one is CC1(C)C(=O)C2C=CC1C=C2CCO.
What is the InChIKey of 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
The InChIKey is CCFCEYYPGUFSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2)9-3-4-10(11(12)14)8(7-9)5-6-13/h3-4,7,9-10,13H,5-6H2,1-2H3.
What are the key properties of 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one?
6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-3,3-dimethylbicyclo[2.2.2]octa-5,7-dien-2-one is sourced from PubChem (CID 21333567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).