2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde

C11H14O2 — CID 59748043

IUPAC2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
SMILESO=CCC1C2C=CC(C2)C1CC=O
InChIInChI=1S/C11H14O2/c12-5-3-10-8-1-2-9(7-8)11(10)4-6-13/h1-2,5-6,8-11H,3-4,7H2
InChIKeyYITUTIZLZACYJA-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.60
Rot. Bonds4

About 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde

2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde (PubChem CID 59748043) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
PubChem CID59748043
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
SMILESO=CCC1C2C=CC(C2)C1CC=O
InChIInChI=1S/C11H14O2/c12-5-3-10-8-1-2-9(7-8)11(10)4-6-13/h1-2,5-6,8-11H,3-4,7H2
InChIKeyYITUTIZLZACYJA-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(2-oxoethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl]propanal
CID 59748033
[(1S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 23555960
3-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanal
CID 59748167
(2S,3R)-3-ethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 130985593
2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde
CID 117069897
(2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbaldehyde
CID 152840581
CID 89324535
CID 89324535
trimethyl-[(1S,2S,3R,4R)-3-prop-2-enyl-2-bicyclo[2.2.1]hept-5-enyl]stannane
CID 177398138
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620
methyl 2-(3-amino-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 89197309
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98561452

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
The IUPAC name of 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde (CID 59748043) is 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde.
What is the SMILES notation for 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
The canonical SMILES for 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde is O=CCC1C2C=CC(C2)C1CC=O.
What is the InChIKey of 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
The InChIKey is YITUTIZLZACYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-5-3-10-8-1-2-9(7-8)11(10)4-6-13/h1-2,5-6,8-11H,3-4,7H2.
What are the key properties of 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde has a molecular weight of 178.23 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde is sourced from PubChem (CID 59748043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).