(5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione

C12H16O4 — CID 121015196

IUPAC(5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
SMILESO=C1CC/C=C/COC(=O)CC/C=C\CO1
InChIInChI=1S/C12H16O4/c13-11-7-3-1-5-9-15-12(14)8-4-2-6-10-16-11/h1-2,5-6H,3-4,7-10H2/b5-1-,6-2+
InChIKeyPRCDBBXRKYXKMX-SOSXVSKCSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds

About (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione

(5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione (PubChem CID 121015196) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione.

Molecular Properties

Compound Name(5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
PubChem CID121015196
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
SMILESO=C1CC/C=C/COC(=O)CC/C=C\CO1
InChIInChI=1S/C12H16O4/c13-11-7-3-1-5-9-15-12(14)8-4-2-6-10-16-11/h1-2,5-6H,3-4,7-10H2/b5-1-,6-2+
InChIKeyPRCDBBXRKYXKMX-SOSXVSKCSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione?
The IUPAC name of (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione (CID 121015196) is (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione.
What is the SMILES notation for (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione?
The canonical SMILES for (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione is O=C1CC/C=C/COC(=O)CC/C=C\CO1.
What is the InChIKey of (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione?
The InChIKey is PRCDBBXRKYXKMX-SOSXVSKCSA-N. The full InChI is InChI=1S/C12H16O4/c13-11-7-3-1-5-9-15-12(14)8-4-2-6-10-16-11/h1-2,5-6H,3-4,7-10H2/b5-1-,6-2+.
What are the key properties of (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione?
(5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione has a molecular weight of 224.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,12Z)-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione is sourced from PubChem (CID 121015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).