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

C12H19IO3 — CID 169074569

IUPAC1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CC/C=C\CCI)(OC1)OC2
InChIInChI=1S/C12H19IO3/c1-11-8-14-12(15-9-11,16-10-11)6-4-2-3-5-7-13/h2-3H,4-10H2,1H3/b3-2-
InChIKeyMMNSYFQIHLFYBF-IHWYPQMZSA-N
MW338.19 g/mol
LogP2.88
Rot. Bonds5

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

1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 169074569) has the molecular formula C12H19IO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID169074569
Molecular FormulaC12H19IO3
Molecular Weight338.19 g/mol
Exact Mass338.04
IUPAC Name1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CC/C=C\CCI)(OC1)OC2
InChIInChI=1S/C12H19IO3/c1-11-8-14-12(15-9-11,16-10-11)6-4-2-3-5-7-13/h2-3H,4-10H2,1H3/b3-2-
InChIKeyMMNSYFQIHLFYBF-IHWYPQMZSA-N
XLogP2.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 169074569) is 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is CC12COC(CC/C=C\CCI)(OC1)OC2.
What is the InChIKey of 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is MMNSYFQIHLFYBF-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H19IO3/c1-11-8-14-12(15-9-11,16-10-11)6-4-2-3-5-7-13/h2-3H,4-10H2,1H3/b3-2-.
What are the key properties of 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 338.19 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 169074569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).