7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one

C14H20O3 — CID 71349525

IUPAC7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one
SMILESO=C1C2C=CC(CCC2)C1CCC1OCCO1
InChIInChI=1S/C14H20O3/c15-14-11-3-1-2-10(4-5-11)12(14)6-7-13-16-8-9-17-13/h4-5,10-13H,1-3,6-9H2
InChIKeyQTECROIJNMWZJO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds3

About 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one

7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one (PubChem CID 71349525) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one.

Molecular Properties

Compound Name7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one
PubChem CID71349525
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one
SMILESO=C1C2C=CC(CCC2)C1CCC1OCCO1
InChIInChI=1S/C14H20O3/c15-14-11-3-1-2-10(4-5-11)12(14)6-7-13-16-8-9-17-13/h4-5,10-13H,1-3,6-9H2
InChIKeyQTECROIJNMWZJO-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one?
The IUPAC name of 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one (CID 71349525) is 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one.
What is the SMILES notation for 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one?
The canonical SMILES for 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one is O=C1C2C=CC(CCC2)C1CCC1OCCO1.
What is the InChIKey of 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one?
The InChIKey is QTECROIJNMWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c15-14-11-3-1-2-10(4-5-11)12(14)6-7-13-16-8-9-17-13/h4-5,10-13H,1-3,6-9H2.
What are the key properties of 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one?
7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one is sourced from PubChem (CID 71349525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).