(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione

C13H20O3 — CID 5358766

IUPAC(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione
SMILESCC1C/C=C\COC(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H20O3/c1-10-6-4-5-7-16-12(15)9-13(2,3)8-11(10)14/h4-5,10H,6-9H2,1-3H3/b5-4-
InChIKeyJOOZKGKZZBYYOP-PLNGDYQASA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds

About (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione

(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione (PubChem CID 5358766) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione.

Molecular Properties

Compound Name(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione
PubChem CID5358766
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione
SMILESCC1C/C=C\COC(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H20O3/c1-10-6-4-5-7-16-12(15)9-13(2,3)8-11(10)14/h4-5,10H,6-9H2,1-3H3/b5-4-
InChIKeyJOOZKGKZZBYYOP-PLNGDYQASA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
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 (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione?
The IUPAC name of (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione (CID 5358766) is (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione.
What is the SMILES notation for (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione?
The canonical SMILES for (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione is CC1C/C=C\COC(=O)CC(C)(C)CC1=O.
What is the InChIKey of (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione?
The InChIKey is JOOZKGKZZBYYOP-PLNGDYQASA-N. The full InChI is InChI=1S/C13H20O3/c1-10-6-4-5-7-16-12(15)9-13(2,3)8-11(10)14/h4-5,10H,6-9H2,1-3H3/b5-4-.
What are the key properties of (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione?
(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione has a molecular weight of 224.30 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione is sourced from PubChem (CID 5358766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).