7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one

C10H14O2 — CID 14356277

IUPAC7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1(C)C(=O)C2C=CC1CC2O
InChIInChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(10)12)8(11)5-6/h3-4,6-8,11H,5H2,1-2H3
InChIKeyZZEQOVBCUIEPBB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.15
Rot. Bonds

About 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one

7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 14356277) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID14356277
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1(C)C(=O)C2C=CC1CC2O
InChIInChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(10)12)8(11)5-6/h3-4,6-8,11H,5H2,1-2H3
InChIKeyZZEQOVBCUIEPBB-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Phytocassane E
CID 10519496
(4S,4aR,4bR,8S,8aR,10aS)-4-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
CID 132274112
deoxyuvidin B
CID 156510
Lecheronol B
CID 3008606
Lecheronol A
CID 10018804
(1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-2,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
CID 11001669
Eujavanicol A
CID 23643941
Eujavanicol B
CID 23643942
Kandenol A
CID 71463282
Phytocassane EL
CID 85169423
Peaurantiogriseol A
CID 139588227
(4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
CID 11587531

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 14356277) is 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one is CC1(C)C(=O)C2C=CC1CC2O.
What is the InChIKey of 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is ZZEQOVBCUIEPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(10)12)8(11)5-6/h3-4,6-8,11H,5H2,1-2H3.
What are the key properties of 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 14356277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).