bicyclo[2.2.1]heptane-7-carbaldehyde

C8H12O — CID 84647822

IUPACbicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CC1C2CCC1CC2
InChIInChI=1S/C8H12O/c9-5-8-6-1-2-7(8)4-3-6/h5-8H,1-4H2
InChIKeyCOCMJEFDBAORNW-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.62
Rot. Bonds1

About bicyclo[2.2.1]heptane-7-carbaldehyde

bicyclo[2.2.1]heptane-7-carbaldehyde (PubChem CID 84647822) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-7-carbaldehyde.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-7-carbaldehyde
PubChem CID84647822
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Namebicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CC1C2CCC1CC2
InChIInChI=1S/C8H12O/c9-5-8-6-1-2-7(8)4-3-6/h5-8H,1-4H2
InChIKeyCOCMJEFDBAORNW-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.62
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[2.2.1]heptane-7-carbaldehyde?
The IUPAC name of bicyclo[2.2.1]heptane-7-carbaldehyde (CID 84647822) is bicyclo[2.2.1]heptane-7-carbaldehyde.
What is the SMILES notation for bicyclo[2.2.1]heptane-7-carbaldehyde?
The canonical SMILES for bicyclo[2.2.1]heptane-7-carbaldehyde is O=CC1C2CCC1CC2.
What is the InChIKey of bicyclo[2.2.1]heptane-7-carbaldehyde?
The InChIKey is COCMJEFDBAORNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c9-5-8-6-1-2-7(8)4-3-6/h5-8H,1-4H2.
What are the key properties of bicyclo[2.2.1]heptane-7-carbaldehyde?
bicyclo[2.2.1]heptane-7-carbaldehyde has a molecular weight of 124.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-7-carbaldehyde is sourced from PubChem (CID 84647822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).