2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde

C9H12O — CID 556274

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde
SMILESO=CCC1CC2C=CC1C2
InChIInChI=1S/C9H12O/c10-4-3-9-6-7-1-2-8(9)5-7/h1-2,4,7-9H,3,5-6H2
InChIKeyHGPAAOXEISGNNV-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.79
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde

2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde (PubChem CID 556274) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde
PubChem CID556274
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde
SMILESO=CCC1CC2C=CC1C2
InChIInChI=1S/C9H12O/c10-4-3-9-6-7-1-2-8(9)5-7/h1-2,4,7-9H,3,5-6H2
InChIKeyHGPAAOXEISGNNV-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde (CID 556274) is 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde is O=CCC1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde?
The InChIKey is HGPAAOXEISGNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c10-4-3-9-6-7-1-2-8(9)5-7/h1-2,4,7-9H,3,5-6H2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde?
2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde has a molecular weight of 136.19 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)acetaldehyde is sourced from PubChem (CID 556274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).