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

C11H14O2 — CID 130035390

IUPAC2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde
SMILESO=CCC1OC1C1CC2C=CC1C2
InChIInChI=1S/C11H14O2/c12-4-3-10-11(13-10)9-6-7-1-2-8(9)5-7/h1-2,4,7-11H,3,5-6H2
InChIKeyIFKPXAHCDNBSDP-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds3

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

2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde (PubChem CID 130035390) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde
PubChem CID130035390
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde
SMILESO=CCC1OC1C1CC2C=CC1C2
InChIInChI=1S/C11H14O2/c12-4-3-10-11(13-10)9-6-7-1-2-8(9)5-7/h1-2,4,7-11H,3,5-6H2
InChIKeyIFKPXAHCDNBSDP-UHFFFAOYSA-N
XLogP1.55
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde?
The IUPAC name of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde (CID 130035390) is 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde?
The canonical SMILES for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde is O=CCC1OC1C1CC2C=CC1C2.
What is the InChIKey of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde?
The InChIKey is IFKPXAHCDNBSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-4-3-10-11(13-10)9-6-7-1-2-8(9)5-7/h1-2,4,7-11H,3,5-6H2.
What are the key properties of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde?
2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde has a molecular weight of 178.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)oxiran-2-yl]acetaldehyde is sourced from PubChem (CID 130035390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).