methyl 4-(2-oxoethyl)cubane-1-carboxylate

C12H12O3 — CID 22678870

IUPACmethyl 4-(2-oxoethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41CC=O
InChIInChI=1S/C12H12O3/c1-15-10(14)12-7-4-8(12)6-9(12)5(7)11(4,6)2-3-13/h3-9H,2H2,1H3
InChIKeyDKFHGPLOQARZCF-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.49
Rot. Bonds3

About methyl 4-(2-oxoethyl)cubane-1-carboxylate

methyl 4-(2-oxoethyl)cubane-1-carboxylate (PubChem CID 22678870) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 4-(2-oxoethyl)cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-oxoethyl)cubane-1-carboxylate
PubChem CID22678870
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-(2-oxoethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41CC=O
InChIInChI=1S/C12H12O3/c1-15-10(14)12-7-4-8(12)6-9(12)5(7)11(4,6)2-3-13/h3-9H,2H2,1H3
InChIKeyDKFHGPLOQARZCF-UHFFFAOYSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2-oxoethyl)cubane-1-carboxylate 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 methyl 4-(2-oxoethyl)cubane-1-carboxylate?
The IUPAC name of methyl 4-(2-oxoethyl)cubane-1-carboxylate (CID 22678870) is methyl 4-(2-oxoethyl)cubane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-oxoethyl)cubane-1-carboxylate?
The canonical SMILES for methyl 4-(2-oxoethyl)cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41CC=O.
What is the InChIKey of methyl 4-(2-oxoethyl)cubane-1-carboxylate?
The InChIKey is DKFHGPLOQARZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-10(14)12-7-4-8(12)6-9(12)5(7)11(4,6)2-3-13/h3-9H,2H2,1H3.
What are the key properties of methyl 4-(2-oxoethyl)cubane-1-carboxylate?
methyl 4-(2-oxoethyl)cubane-1-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxoethyl)cubane-1-carboxylate is sourced from PubChem (CID 22678870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).