6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde

C9H10O3 — CID 134429201

IUPAC6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde
SMILESCC(=O)C1CC2C=CC1(C=O)O2
InChIInChI=1S/C9H10O3/c1-6(11)8-4-7-2-3-9(8,5-10)12-7/h2-3,5,7-8H,4H2,1H3
InChIKeyYIKJVMWKJHUCJD-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.49
Rot. Bonds2

About 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde

6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde (PubChem CID 134429201) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde
PubChem CID134429201
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde
SMILESCC(=O)C1CC2C=CC1(C=O)O2
InChIInChI=1S/C9H10O3/c1-6(11)8-4-7-2-3-9(8,5-10)12-7/h2-3,5,7-8H,4H2,1H3
InChIKeyYIKJVMWKJHUCJD-UHFFFAOYSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde?
The IUPAC name of 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde (CID 134429201) is 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde.
What is the SMILES notation for 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde?
The canonical SMILES for 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde is CC(=O)C1CC2C=CC1(C=O)O2.
What is the InChIKey of 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde?
The InChIKey is YIKJVMWKJHUCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(11)8-4-7-2-3-9(8,5-10)12-7/h2-3,5,7-8H,4H2,1H3.
What are the key properties of 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde?
6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde is sourced from PubChem (CID 134429201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).