bicyclo[4.2.0]oct-7-ene-3-carbaldehyde

C9H12O — CID 118065996

IUPACbicyclo[4.2.0]oct-7-ene-3-carbaldehyde
SMILESO=CC1CCC2C=CC2C1
InChIInChI=1S/C9H12O/c10-6-7-1-2-8-3-4-9(8)5-7/h3-4,6-9H,1-2,5H2
InChIKeyXFLRWMXYKGEMFD-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.79
Rot. Bonds1

About bicyclo[4.2.0]oct-7-ene-3-carbaldehyde

bicyclo[4.2.0]oct-7-ene-3-carbaldehyde (PubChem CID 118065996) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is bicyclo[4.2.0]oct-7-ene-3-carbaldehyde.

Molecular Properties

Compound Namebicyclo[4.2.0]oct-7-ene-3-carbaldehyde
PubChem CID118065996
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Namebicyclo[4.2.0]oct-7-ene-3-carbaldehyde
SMILESO=CC1CCC2C=CC2C1
InChIInChI=1S/C9H12O/c10-6-7-1-2-8-3-4-9(8)5-7/h3-4,6-9H,1-2,5H2
InChIKeyXFLRWMXYKGEMFD-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 bicyclo[4.2.0]oct-7-ene-3-carbaldehyde?
The IUPAC name of bicyclo[4.2.0]oct-7-ene-3-carbaldehyde (CID 118065996) is bicyclo[4.2.0]oct-7-ene-3-carbaldehyde.
What is the SMILES notation for bicyclo[4.2.0]oct-7-ene-3-carbaldehyde?
The canonical SMILES for bicyclo[4.2.0]oct-7-ene-3-carbaldehyde is O=CC1CCC2C=CC2C1.
What is the InChIKey of bicyclo[4.2.0]oct-7-ene-3-carbaldehyde?
The InChIKey is XFLRWMXYKGEMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c10-6-7-1-2-8-3-4-9(8)5-7/h3-4,6-9H,1-2,5H2.
What are the key properties of bicyclo[4.2.0]oct-7-ene-3-carbaldehyde?
bicyclo[4.2.0]oct-7-ene-3-carbaldehyde has a molecular weight of 136.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]oct-7-ene-3-carbaldehyde is sourced from PubChem (CID 118065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).