6,6-diethoxyheptane-2,5-dione

C11H20O4 — CID 15274605

IUPAC6,6-diethoxyheptane-2,5-dione
SMILESCCOC(C)(OCC)C(=O)CCC(C)=O
InChIInChI=1S/C11H20O4/c1-5-14-11(4,15-6-2)10(13)8-7-9(3)12/h5-8H2,1-4H3
InChIKeyXZZWHXQOAYKWLI-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.71
Rot. Bonds8

About 6,6-diethoxyheptane-2,5-dione

6,6-diethoxyheptane-2,5-dione (PubChem CID 15274605) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6,6-diethoxyheptane-2,5-dione.

Molecular Properties

Compound Name6,6-diethoxyheptane-2,5-dione
PubChem CID15274605
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name6,6-diethoxyheptane-2,5-dione
SMILESCCOC(C)(OCC)C(=O)CCC(C)=O
InChIInChI=1S/C11H20O4/c1-5-14-11(4,15-6-2)10(13)8-7-9(3)12/h5-8H2,1-4H3
InChIKeyXZZWHXQOAYKWLI-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxyheptane-2,5-dione?
The IUPAC name of 6,6-diethoxyheptane-2,5-dione (CID 15274605) is 6,6-diethoxyheptane-2,5-dione.
What is the SMILES notation for 6,6-diethoxyheptane-2,5-dione?
The canonical SMILES for 6,6-diethoxyheptane-2,5-dione is CCOC(C)(OCC)C(=O)CCC(C)=O.
What is the InChIKey of 6,6-diethoxyheptane-2,5-dione?
The InChIKey is XZZWHXQOAYKWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-14-11(4,15-6-2)10(13)8-7-9(3)12/h5-8H2,1-4H3.
What are the key properties of 6,6-diethoxyheptane-2,5-dione?
6,6-diethoxyheptane-2,5-dione has a molecular weight of 216.28 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxyheptane-2,5-dione is sourced from PubChem (CID 15274605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).