[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol

C9H14O — CID 11863585

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol
SMILESOC[C@H]1C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H14O/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,7-10H,2,4-6H2/t7-,8+,9-/m1/s1
InChIKeyKOCJWKFHBTXNJS-HRDYMLBCSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds1

About [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol

[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol (PubChem CID 11863585) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol
PubChem CID11863585
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol
SMILESOC[C@H]1C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C9H14O/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,7-10H,2,4-6H2/t7-,8+,9-/m1/s1
InChIKeyKOCJWKFHBTXNJS-HRDYMLBCSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol (CID 11863585) is [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol is OC[C@H]1C[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol?
The InChIKey is KOCJWKFHBTXNJS-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H14O/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,7-10H,2,4-6H2/t7-,8+,9-/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol?
[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol is sourced from PubChem (CID 11863585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).