(4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one

C13H20O3 — CID 122495974

IUPAC(4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one
SMILESO=C1CC/C=C\C(OC2CCCCO2)CC1
InChIInChI=1S/C13H20O3/c14-11-5-1-2-6-12(9-8-11)16-13-7-3-4-10-15-13/h2,6,12-13H,1,3-5,7-10H2/b6-2-
InChIKeyHFJSILBANQJHJG-KXFIGUGUSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds2

About (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one

(4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one (PubChem CID 122495974) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one.

Molecular Properties

Compound Name(4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one
PubChem CID122495974
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one
SMILESO=C1CC/C=C\C(OC2CCCCO2)CC1
InChIInChI=1S/C13H20O3/c14-11-5-1-2-6-12(9-8-11)16-13-7-3-4-10-15-13/h2,6,12-13H,1,3-5,7-10H2/b6-2-
InChIKeyHFJSILBANQJHJG-KXFIGUGUSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.60
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 (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one?
The IUPAC name of (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one (CID 122495974) is (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one.
What is the SMILES notation for (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one?
The canonical SMILES for (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one is O=C1CC/C=C\C(OC2CCCCO2)CC1.
What is the InChIKey of (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one?
The InChIKey is HFJSILBANQJHJG-KXFIGUGUSA-N. The full InChI is InChI=1S/C13H20O3/c14-11-5-1-2-6-12(9-8-11)16-13-7-3-4-10-15-13/h2,6,12-13H,1,3-5,7-10H2/b6-2-.
What are the key properties of (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one?
(4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-(oxan-2-yloxy)cyclooct-4-en-1-one is sourced from PubChem (CID 122495974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).