1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H16O4 — CID 22713059

IUPAC1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1COCOC1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O4/c13-12(16-10-5-14-7-15-6-10)11-4-8-1-2-9(11)3-8/h1-2,8-11H,3-7H2
InChIKeyFIEYXALADBNOFS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.11
Rot. Bonds2

About 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22713059) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22713059
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1COCOC1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O4/c13-12(16-10-5-14-7-15-6-10)11-4-8-1-2-9(11)3-8/h1-2,8-11H,3-7H2
InChIKeyFIEYXALADBNOFS-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
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 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22713059) is 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1COCOC1)C1CC2C=CC1C2.
What is the InChIKey of 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FIEYXALADBNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-12(16-10-5-14-7-15-6-10)11-4-8-1-2-9(11)3-8/h1-2,8-11H,3-7H2.
What are the key properties of 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22713059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).