1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde

C9H12O2 — CID 130035878

IUPAC1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde
SMILESC=CC12OCCC1CC2C=O
InChIInChI=1S/C9H12O2/c1-2-9-7(3-4-11-9)5-8(9)6-10/h2,6-8H,1,3-5H2
InChIKeyGSHILGJUTAGOAC-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.17
Rot. Bonds2

About 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde

1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde (PubChem CID 130035878) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde.

Molecular Properties

Compound Name1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde
PubChem CID130035878
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde
SMILESC=CC12OCCC1CC2C=O
InChIInChI=1S/C9H12O2/c1-2-9-7(3-4-11-9)5-8(9)6-10/h2,6-8H,1,3-5H2
InChIKeyGSHILGJUTAGOAC-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde?
The IUPAC name of 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde (CID 130035878) is 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde.
What is the SMILES notation for 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde?
The canonical SMILES for 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde is C=CC12OCCC1CC2C=O.
What is the InChIKey of 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde?
The InChIKey is GSHILGJUTAGOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-9-7(3-4-11-9)5-8(9)6-10/h2,6-8H,1,3-5H2.
What are the key properties of 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde?
1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-oxabicyclo[3.2.0]heptane-7-carbaldehyde is sourced from PubChem (CID 130035878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).