2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one

C10H14O4 — CID 89021486

IUPAC2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
SMILESCCOC1C2CC3CC(=O)OC1C3O2
InChIInChI=1S/C10H14O4/c1-2-12-9-6-3-5-4-7(11)14-10(9)8(5)13-6/h5-6,8-10H,2-4H2,1H3
InChIKeyNQIQGCDQZPGJHV-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.49
Rot. Bonds2

About 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one

2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one (PubChem CID 89021486) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one.

Molecular Properties

Compound Name2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
PubChem CID89021486
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
SMILESCCOC1C2CC3CC(=O)OC1C3O2
InChIInChI=1S/C10H14O4/c1-2-12-9-6-3-5-4-7(11)14-10(9)8(5)13-6/h5-6,8-10H,2-4H2,1H3
InChIKeyNQIQGCDQZPGJHV-UHFFFAOYSA-N
XLogP0.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
The IUPAC name of 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one (CID 89021486) is 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one.
What is the SMILES notation for 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
The canonical SMILES for 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one is CCOC1C2CC3CC(=O)OC1C3O2.
What is the InChIKey of 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
The InChIKey is NQIQGCDQZPGJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-12-9-6-3-5-4-7(11)14-10(9)8(5)13-6/h5-6,8-10H,2-4H2,1H3.
What are the key properties of 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one?
2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one is sourced from PubChem (CID 89021486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).