bicyclo[2.2.2]octane-2-carbaldehyde

C9H14O — CID 12578362

IUPACbicyclo[2.2.2]octane-2-carbaldehyde
SMILESO=CC1CC2CCC1CC2
InChIInChI=1S/C9H14O/c10-6-9-5-7-1-3-8(9)4-2-7/h6-9H,1-5H2
InChIKeyMQAXUXIWTPOYTD-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.01
Rot. Bonds1

About bicyclo[2.2.2]octane-2-carbaldehyde

bicyclo[2.2.2]octane-2-carbaldehyde (PubChem CID 12578362) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is bicyclo[2.2.2]octane-2-carbaldehyde.

Molecular Properties

Compound Namebicyclo[2.2.2]octane-2-carbaldehyde
PubChem CID12578362
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Namebicyclo[2.2.2]octane-2-carbaldehyde
SMILESO=CC1CC2CCC1CC2
InChIInChI=1S/C9H14O/c10-6-9-5-7-1-3-8(9)4-2-7/h6-9H,1-5H2
InChIKeyMQAXUXIWTPOYTD-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octane-2-carbaldehyde?
The IUPAC name of bicyclo[2.2.2]octane-2-carbaldehyde (CID 12578362) is bicyclo[2.2.2]octane-2-carbaldehyde.
What is the SMILES notation for bicyclo[2.2.2]octane-2-carbaldehyde?
The canonical SMILES for bicyclo[2.2.2]octane-2-carbaldehyde is O=CC1CC2CCC1CC2.
What is the InChIKey of bicyclo[2.2.2]octane-2-carbaldehyde?
The InChIKey is MQAXUXIWTPOYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c10-6-9-5-7-1-3-8(9)4-2-7/h6-9H,1-5H2.
What are the key properties of bicyclo[2.2.2]octane-2-carbaldehyde?
bicyclo[2.2.2]octane-2-carbaldehyde has a molecular weight of 138.21 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octane-2-carbaldehyde is sourced from PubChem (CID 12578362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).