1-methylbicyclo[2.2.2]octane

C9H16 — CID 12636185

IUPAC1-methylbicyclo[2.2.2]octane
SMILESCC12CCC(CC1)CC2
InChIInChI=1S/C9H16/c1-9-5-2-8(3-6-9)4-7-9/h8H,2-7H2,1H3
InChIKeyXYUZZMQIZKOZGX-UHFFFAOYSA-N
MW124.23 g/mol
LogP2.98
Rot. Bonds

About 1-methylbicyclo[2.2.2]octane

1-methylbicyclo[2.2.2]octane (PubChem CID 12636185) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 1-methylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methylbicyclo[2.2.2]octane
PubChem CID12636185
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name1-methylbicyclo[2.2.2]octane
SMILESCC12CCC(CC1)CC2
InChIInChI=1S/C9H16/c1-9-5-2-8(3-6-9)4-7-9/h8H,2-7H2,1H3
InChIKeyXYUZZMQIZKOZGX-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methylbicyclo[2.2.2]octane?
The IUPAC name of 1-methylbicyclo[2.2.2]octane (CID 12636185) is 1-methylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-methylbicyclo[2.2.2]octane?
The canonical SMILES for 1-methylbicyclo[2.2.2]octane is CC12CCC(CC1)CC2.
What is the InChIKey of 1-methylbicyclo[2.2.2]octane?
The InChIKey is XYUZZMQIZKOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-9-5-2-8(3-6-9)4-7-9/h8H,2-7H2,1H3.
What are the key properties of 1-methylbicyclo[2.2.2]octane?
1-methylbicyclo[2.2.2]octane has a molecular weight of 124.23 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbicyclo[2.2.2]octane is sourced from PubChem (CID 12636185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).