(3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one

C13H20O3 — CID 129162302

IUPAC(3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one
SMILESO=C1C/C=C\C(OC2CCCCO2)CCC1
InChIInChI=1S/C13H20O3/c14-11-5-3-7-12(8-4-6-11)16-13-9-1-2-10-15-13/h3,7,12-13H,1-2,4-6,8-10H2/b7-3-
InChIKeyCXVWWXJTOQMCHW-CLTKARDFSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds2

About (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one

(3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one (PubChem CID 129162302) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one.

Molecular Properties

Compound Name(3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one
PubChem CID129162302
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one
SMILESO=C1C/C=C\C(OC2CCCCO2)CCC1
InChIInChI=1S/C13H20O3/c14-11-5-3-7-12(8-4-6-11)16-13-9-1-2-10-15-13/h3,7,12-13H,1-2,4-6,8-10H2/b7-3-
InChIKeyCXVWWXJTOQMCHW-CLTKARDFSA-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 (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one?
The IUPAC name of (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one (CID 129162302) is (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one.
What is the SMILES notation for (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one?
The canonical SMILES for (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one is O=C1C/C=C\C(OC2CCCCO2)CCC1.
What is the InChIKey of (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one?
The InChIKey is CXVWWXJTOQMCHW-CLTKARDFSA-N. The full InChI is InChI=1S/C13H20O3/c14-11-5-3-7-12(8-4-6-11)16-13-9-1-2-10-15-13/h3,7,12-13H,1-2,4-6,8-10H2/b7-3-.
What are the key properties of (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one?
(3Z)-5-(oxan-2-yloxy)cyclooct-3-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 (3Z)-5-(oxan-2-yloxy)cyclooct-3-en-1-one is sourced from PubChem (CID 129162302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).