4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde

C10H14O3 — CID 22386649

IUPAC4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC12CCC(C=O)(OC1=O)C2(C)C
InChIInChI=1S/C10H14O3/c1-8(2)9(3)4-5-10(8,6-11)13-7(9)12/h6H,4-5H2,1-3H3
InChIKeyCDVYPTYIGPUXAR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds1

About 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde

4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 22386649) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID22386649
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC12CCC(C=O)(OC1=O)C2(C)C
InChIInChI=1S/C10H14O3/c1-8(2)9(3)4-5-10(8,6-11)13-7(9)12/h6H,4-5H2,1-3H3
InChIKeyCDVYPTYIGPUXAR-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde (CID 22386649) is 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde is CC12CCC(C=O)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is CDVYPTYIGPUXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(2)9(3)4-5-10(8,6-11)13-7(9)12/h6H,4-5H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 22386649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).