4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one

C13H18O3 — CID 567222

IUPAC4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one
SMILESC=CC1CC(=O)C2CC1CC1(C2)OCCO1
InChIInChI=1S/C13H18O3/c1-2-9-6-12(14)11-5-10(9)7-13(8-11)15-3-4-16-13/h2,9-11H,1,3-8H2
InChIKeyCHFUQOCHJPHLFT-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.92
Rot. Bonds1

About 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one

4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one (PubChem CID 567222) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one.

Molecular Properties

Compound Name4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one
PubChem CID567222
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one
SMILESC=CC1CC(=O)C2CC1CC1(C2)OCCO1
InChIInChI=1S/C13H18O3/c1-2-9-6-12(14)11-5-10(9)7-13(8-11)15-3-4-16-13/h2,9-11H,1,3-8H2
InChIKeyCHFUQOCHJPHLFT-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one?
The IUPAC name of 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one (CID 567222) is 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one.
What is the SMILES notation for 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one?
The canonical SMILES for 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one is C=CC1CC(=O)C2CC1CC1(C2)OCCO1.
What is the InChIKey of 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one?
The InChIKey is CHFUQOCHJPHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-9-6-12(14)11-5-10(9)7-13(8-11)15-3-4-16-13/h2,9-11H,1,3-8H2.
What are the key properties of 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one?
4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one has a molecular weight of 222.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-ethenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]nonane]-2'-one is sourced from PubChem (CID 567222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).