2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione

C12H16O3 — CID 146383811

IUPAC2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione
SMILESCC(=O)CCCCCC1C(=O)C=CC1=O
InChIInChI=1S/C12H16O3/c1-9(13)5-3-2-4-6-10-11(14)7-8-12(10)15/h7-8,10H,2-6H2,1H3
InChIKeyAOHRQXZKLXJMAD-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.85
Rot. Bonds6

About 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione

2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione (PubChem CID 146383811) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione
PubChem CID146383811
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione
SMILESCC(=O)CCCCCC1C(=O)C=CC1=O
InChIInChI=1S/C12H16O3/c1-9(13)5-3-2-4-6-10-11(14)7-8-12(10)15/h7-8,10H,2-6H2,1H3
InChIKeyAOHRQXZKLXJMAD-UHFFFAOYSA-N
XLogP1.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione (CID 146383811) is 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione is CC(=O)CCCCCC1C(=O)C=CC1=O.
What is the InChIKey of 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione?
The InChIKey is AOHRQXZKLXJMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(13)5-3-2-4-6-10-11(14)7-8-12(10)15/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione?
2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione has a molecular weight of 208.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxoheptyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 146383811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).