1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

C12H16O4 — CID 134429219

IUPAC1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)C1CC2(C3OCC(C)O3)C=CC1O2
InChIInChI=1S/C12H16O4/c1-7-6-14-11(15-7)12-4-3-10(16-12)9(5-12)8(2)13/h3-4,7,9-11H,5-6H2,1-2H3
InChIKeyAAPZHVCUIBIWLL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.05
Rot. Bonds2

About 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (PubChem CID 134429219) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
PubChem CID134429219
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)C1CC2(C3OCC(C)O3)C=CC1O2
InChIInChI=1S/C12H16O4/c1-7-6-14-11(15-7)12-4-3-10(16-12)9(5-12)8(2)13/h3-4,7,9-11H,5-6H2,1-2H3
InChIKeyAAPZHVCUIBIWLL-UHFFFAOYSA-N
XLogP1.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The IUPAC name of 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (CID 134429219) is 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is CC(=O)C1CC2(C3OCC(C)O3)C=CC1O2.
What is the InChIKey of 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The InChIKey is AAPZHVCUIBIWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-6-14-11(15-7)12-4-3-10(16-12)9(5-12)8(2)13/h3-4,7,9-11H,5-6H2,1-2H3.
What are the key properties of 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone has a molecular weight of 224.26 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is sourced from PubChem (CID 134429219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).