[3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

C12H18O4 — CID 13345688

IUPAC[3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCO/C=C/C1C2CCC(O2)C1COC(C)=O
InChIInChI=1S/C12H18O4/c1-8(13)15-7-10-9(5-6-14-2)11-3-4-12(10)16-11/h5-6,9-12H,3-4,7H2,1-2H3/b6-5+
InChIKeyURJGUQURXSIVMY-AATRIKPKSA-N
MW226.27 g/mol
LogP1.50
Rot. Bonds4

About [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

[3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (PubChem CID 13345688) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
PubChem CID13345688
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCO/C=C/C1C2CCC(O2)C1COC(C)=O
InChIInChI=1S/C12H18O4/c1-8(13)15-7-10-9(5-6-14-2)11-3-4-12(10)16-11/h5-6,9-12H,3-4,7H2,1-2H3/b6-5+
InChIKeyURJGUQURXSIVMY-AATRIKPKSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate 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 [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The IUPAC name of [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (CID 13345688) is [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.
What is the SMILES notation for [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The canonical SMILES for [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is CO/C=C/C1C2CCC(O2)C1COC(C)=O.
What is the InChIKey of [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The InChIKey is URJGUQURXSIVMY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(13)15-7-10-9(5-6-14-2)11-3-4-12(10)16-11/h5-6,9-12H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
[3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-methoxyethenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is sourced from PubChem (CID 13345688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).