1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

C13H22O3 — CID 166964152

IUPAC1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC/C=C\CCC12OCC(C)(CO1)CO2
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-13-14-9-12(2,10-15-13)11-16-13/h5-6H,3-4,7-11H2,1-2H3/b6-5-
InChIKeyZCTWNSXOTJUBNQ-WAYWQWQTSA-N
MW226.32 g/mol
LogP2.86
Rot. Bonds5

About 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 166964152) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID166964152
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC/C=C\CCC12OCC(C)(CO1)CO2
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-13-14-9-12(2,10-15-13)11-16-13/h5-6H,3-4,7-11H2,1-2H3/b6-5-
InChIKeyZCTWNSXOTJUBNQ-WAYWQWQTSA-N
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.86
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 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 166964152) is 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is CCC/C=C\CCC12OCC(C)(CO1)CO2.
What is the InChIKey of 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is ZCTWNSXOTJUBNQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-13-14-9-12(2,10-15-13)11-16-13/h5-6H,3-4,7-11H2,1-2H3/b6-5-.
What are the key properties of 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 226.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-hept-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 166964152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).