1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene

C10H16O2 — CID 72833031

IUPAC1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene
SMILESCC1=CCC2CC(C)OC1(C)O2
InChIInChI=1S/C10H16O2/c1-7-4-5-9-6-8(2)11-10(7,3)12-9/h4,8-9H,5-6H2,1-3H3
InChIKeyXHIVCFXYHOGTHG-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.25
Rot. Bonds

About 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene

1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene (PubChem CID 72833031) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene.

Molecular Properties

Compound Name1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene
PubChem CID72833031
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene
SMILESCC1=CCC2CC(C)OC1(C)O2
InChIInChI=1S/C10H16O2/c1-7-4-5-9-6-8(2)11-10(7,3)12-9/h4,8-9H,5-6H2,1-3H3
InChIKeyXHIVCFXYHOGTHG-UHFFFAOYSA-N
XLogP2.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
The IUPAC name of 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene (CID 72833031) is 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene.
What is the SMILES notation for 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
The canonical SMILES for 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene is CC1=CCC2CC(C)OC1(C)O2.
What is the InChIKey of 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
The InChIKey is XHIVCFXYHOGTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-9-6-8(2)11-10(7,3)12-9/h4,8-9H,5-6H2,1-3H3.
What are the key properties of 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene has a molecular weight of 168.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene is sourced from PubChem (CID 72833031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).