1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane

C10H16O2 — CID 86063451

IUPAC1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane
SMILESC=CCC12CCC(C)(OC1)OC2
InChIInChI=1S/C10H16O2/c1-3-4-10-6-5-9(2,11-7-10)12-8-10/h3H,1,4-8H2,2H3
InChIKeyVWVZIKUPGVVELH-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds2

About 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane

1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 86063451) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane
PubChem CID86063451
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane
SMILESC=CCC12CCC(C)(OC1)OC2
InChIInChI=1S/C10H16O2/c1-3-4-10-6-5-9(2,11-7-10)12-8-10/h3H,1,4-8H2,2H3
InChIKeyVWVZIKUPGVVELH-UHFFFAOYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
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-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane (CID 86063451) is 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane is C=CCC12CCC(C)(OC1)OC2.
What is the InChIKey of 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is VWVZIKUPGVVELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-10-6-5-9(2,11-7-10)12-8-10/h3H,1,4-8H2,2H3.
What are the key properties of 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane?
1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 168.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-prop-2-enyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 86063451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).