1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone

C10H14O2 — CID 538573

IUPAC1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone
SMILESCC(=O)C1CC2C=CC1(O)CC2
InChIInChI=1S/C10H14O2/c1-7(11)9-6-8-2-4-10(9,12)5-3-8/h2,4,8-9,12H,3,5-6H2,1H3
InChIKeyXJHYOLBGBWJKGL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds1

About 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone

1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone (PubChem CID 538573) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone.

Molecular Properties

Compound Name1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone
PubChem CID538573
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone
SMILESCC(=O)C1CC2C=CC1(O)CC2
InChIInChI=1S/C10H14O2/c1-7(11)9-6-8-2-4-10(9,12)5-3-8/h2,4,8-9,12H,3,5-6H2,1H3
InChIKeyXJHYOLBGBWJKGL-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
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

Xenitorin E
CID 10354010
Xenitorin F
CID 11042673
Libertalide C
CID 139589848
Zosteropenilline G
CID 139590443
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251
(1S,5Z,11R)-11-hydroxybicyclo[9.4.0]pentadec-5-en-2-one
CID 11817223
1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]ethanone
CID 101519879
Bicyclo[3.3.1]non-2-en-4-ol-9-one, 1,4,8,8-tetramethyl-
CID 596569
1-Methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic Acid
CID 13426869
Ethyl 1-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 13426901
1-Hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 20205453
Methyl 1-hydroxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20205457

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone?
The IUPAC name of 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone (CID 538573) is 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone.
What is the SMILES notation for 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone?
The canonical SMILES for 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone is CC(=O)C1CC2C=CC1(O)CC2.
What is the InChIKey of 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone?
The InChIKey is XJHYOLBGBWJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)9-6-8-2-4-10(9,12)5-3-8/h2,4,8-9,12H,3,5-6H2,1H3.
What are the key properties of 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone?
1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone is sourced from PubChem (CID 538573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).