2-oxobicyclo[3.1.1]heptane-3-carbaldehyde

C8H10O2 — CID 130025431

IUPAC2-oxobicyclo[3.1.1]heptane-3-carbaldehyde
SMILESO=CC1CC2CC(C2)C1=O
InChIInChI=1S/C8H10O2/c9-4-7-3-5-1-6(2-5)8(7)10/h4-7H,1-3H2
InChIKeyKNZAQWYAQVRIAK-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.80
Rot. Bonds1

About 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde

2-oxobicyclo[3.1.1]heptane-3-carbaldehyde (PubChem CID 130025431) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde.

Molecular Properties

Compound Name2-oxobicyclo[3.1.1]heptane-3-carbaldehyde
PubChem CID130025431
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2-oxobicyclo[3.1.1]heptane-3-carbaldehyde
SMILESO=CC1CC2CC(C2)C1=O
InChIInChI=1S/C8H10O2/c9-4-7-3-5-1-6(2-5)8(7)10/h4-7H,1-3H2
InChIKeyKNZAQWYAQVRIAK-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde?
The IUPAC name of 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde (CID 130025431) is 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde.
What is the SMILES notation for 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde?
The canonical SMILES for 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde is O=CC1CC2CC(C2)C1=O.
What is the InChIKey of 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde?
The InChIKey is KNZAQWYAQVRIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-4-7-3-5-1-6(2-5)8(7)10/h4-7H,1-3H2.
What are the key properties of 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde?
2-oxobicyclo[3.1.1]heptane-3-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobicyclo[3.1.1]heptane-3-carbaldehyde is sourced from PubChem (CID 130025431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).