3-methylidene-1,2,6-trioxacycloundecane

C9H16O3 — CID 123152162

IUPAC3-methylidene-1,2,6-trioxacycloundecane
SMILESC=C1CCOCCCCCOO1
InChIInChI=1S/C9H16O3/c1-9-5-8-10-6-3-2-4-7-11-12-9/h1-8H2
InChIKeyJWRJXZFUYGQGBG-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.04
Rot. Bonds

About 3-methylidene-1,2,6-trioxacycloundecane

3-methylidene-1,2,6-trioxacycloundecane (PubChem CID 123152162) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-methylidene-1,2,6-trioxacycloundecane.

Molecular Properties

Compound Name3-methylidene-1,2,6-trioxacycloundecane
PubChem CID123152162
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-methylidene-1,2,6-trioxacycloundecane
SMILESC=C1CCOCCCCCOO1
InChIInChI=1S/C9H16O3/c1-9-5-8-10-6-3-2-4-7-11-12-9/h1-8H2
InChIKeyJWRJXZFUYGQGBG-UHFFFAOYSA-N
XLogP2.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1,2,6-trioxacycloundecane?
The IUPAC name of 3-methylidene-1,2,6-trioxacycloundecane (CID 123152162) is 3-methylidene-1,2,6-trioxacycloundecane.
What is the SMILES notation for 3-methylidene-1,2,6-trioxacycloundecane?
The canonical SMILES for 3-methylidene-1,2,6-trioxacycloundecane is C=C1CCOCCCCCOO1.
What is the InChIKey of 3-methylidene-1,2,6-trioxacycloundecane?
The InChIKey is JWRJXZFUYGQGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9-5-8-10-6-3-2-4-7-11-12-9/h1-8H2.
What are the key properties of 3-methylidene-1,2,6-trioxacycloundecane?
3-methylidene-1,2,6-trioxacycloundecane has a molecular weight of 172.22 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1,2,6-trioxacycloundecane is sourced from PubChem (CID 123152162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).