(10E)-1-oxacyclotridec-10-ene-2,13-dione

C12H18O3 — CID 172810231

IUPAC(10E)-1-oxacyclotridec-10-ene-2,13-dione
SMILESO=C1C/C=C/CCCCCCCC(=O)O1
InChIInChI=1S/C12H18O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15-11/h5,7H,1-4,6,8-10H2/b7-5+
InChIKeySBNZRYYTQPHRPY-FNORWQNLSA-N
MW210.27 g/mol
LogP2.75
Rot. Bonds

About (10E)-1-oxacyclotridec-10-ene-2,13-dione

(10E)-1-oxacyclotridec-10-ene-2,13-dione (PubChem CID 172810231) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (10E)-1-oxacyclotridec-10-ene-2,13-dione.

Molecular Properties

Compound Name(10E)-1-oxacyclotridec-10-ene-2,13-dione
PubChem CID172810231
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(10E)-1-oxacyclotridec-10-ene-2,13-dione
SMILESO=C1C/C=C/CCCCCCCC(=O)O1
InChIInChI=1S/C12H18O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15-11/h5,7H,1-4,6,8-10H2/b7-5+
InChIKeySBNZRYYTQPHRPY-FNORWQNLSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10E)-1-oxacyclotridec-10-ene-2,13-dione?
The IUPAC name of (10E)-1-oxacyclotridec-10-ene-2,13-dione (CID 172810231) is (10E)-1-oxacyclotridec-10-ene-2,13-dione.
What is the SMILES notation for (10E)-1-oxacyclotridec-10-ene-2,13-dione?
The canonical SMILES for (10E)-1-oxacyclotridec-10-ene-2,13-dione is O=C1C/C=C/CCCCCCCC(=O)O1.
What is the InChIKey of (10E)-1-oxacyclotridec-10-ene-2,13-dione?
The InChIKey is SBNZRYYTQPHRPY-FNORWQNLSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15-11/h5,7H,1-4,6,8-10H2/b7-5+.
What are the key properties of (10E)-1-oxacyclotridec-10-ene-2,13-dione?
(10E)-1-oxacyclotridec-10-ene-2,13-dione has a molecular weight of 210.27 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-1-oxacyclotridec-10-ene-2,13-dione is sourced from PubChem (CID 172810231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).