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

C12H16O4 — CID 134429211

IUPAC1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)C1CC2C=CC1(C1OCCCO1)O2
InChIInChI=1S/C12H16O4/c1-8(13)10-7-9-3-4-12(10,16-9)11-14-5-2-6-15-11/h3-4,9-11H,2,5-7H2,1H3
InChIKeyMMTHXHXYIUZVSL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.05
Rot. Bonds2

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

1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (PubChem CID 134429211) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
PubChem CID134429211
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)C1CC2C=CC1(C1OCCCO1)O2
InChIInChI=1S/C12H16O4/c1-8(13)10-7-9-3-4-12(10,16-9)11-14-5-2-6-15-11/h3-4,9-11H,2,5-7H2,1H3
InChIKeyMMTHXHXYIUZVSL-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-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The IUPAC name of 1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (CID 134429211) is 1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is CC(=O)C1CC2C=CC1(C1OCCCO1)O2.
What is the InChIKey of 1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The InChIKey is MMTHXHXYIUZVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)10-7-9-3-4-12(10,16-9)11-14-5-2-6-15-11/h3-4,9-11H,2,5-7H2,1H3.
What are the key properties of 1-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
1-[1-(1,3-dioxan-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-[1-(1,3-dioxan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is sourced from PubChem (CID 134429211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).