(4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol

C11H16O — CID 86114374

IUPAC(4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol
SMILESC#CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C11H16O/c1-2-10-3-6-11(9-12,7-4-10)8-5-10/h1,12H,3-9H2
InChIKeyPCEKETYGXQLQAY-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.95
Rot. Bonds1

About (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol

(4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol (PubChem CID 86114374) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol.

Molecular Properties

Compound Name(4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol
PubChem CID86114374
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol
SMILESC#CC12CCC(CO)(CC1)CC2
InChIInChI=1S/C11H16O/c1-2-10-3-6-11(9-12,7-4-10)8-5-10/h1,12H,3-9H2
InChIKeyPCEKETYGXQLQAY-UHFFFAOYSA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol?
The IUPAC name of (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol (CID 86114374) is (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol.
What is the SMILES notation for (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol?
The canonical SMILES for (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol is C#CC12CCC(CO)(CC1)CC2.
What is the InChIKey of (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol?
The InChIKey is PCEKETYGXQLQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-2-10-3-6-11(9-12,7-4-10)8-5-10/h1,12H,3-9H2.
What are the key properties of (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol?
(4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol has a molecular weight of 164.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-1-bicyclo[2.2.2]octanyl)methanol is sourced from PubChem (CID 86114374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).