6,6,6-triethoxyhexane-2,4-dione

C12H22O5 — CID 141499692

IUPAC6,6,6-triethoxyhexane-2,4-dione
SMILESCCOC(CC(=O)CC(C)=O)(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-15-12(16-6-2,17-7-3)9-11(14)8-10(4)13/h5-9H2,1-4H3
InChIKeyYWUWMBNZFUUQFR-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.69
Rot. Bonds10

About 6,6,6-triethoxyhexane-2,4-dione

6,6,6-triethoxyhexane-2,4-dione (PubChem CID 141499692) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 6,6,6-triethoxyhexane-2,4-dione.

Molecular Properties

Compound Name6,6,6-triethoxyhexane-2,4-dione
PubChem CID141499692
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name6,6,6-triethoxyhexane-2,4-dione
SMILESCCOC(CC(=O)CC(C)=O)(OCC)OCC
InChIInChI=1S/C12H22O5/c1-5-15-12(16-6-2,17-7-3)9-11(14)8-10(4)13/h5-9H2,1-4H3
InChIKeyYWUWMBNZFUUQFR-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-triethoxyhexane-2,4-dione?
The IUPAC name of 6,6,6-triethoxyhexane-2,4-dione (CID 141499692) is 6,6,6-triethoxyhexane-2,4-dione.
What is the SMILES notation for 6,6,6-triethoxyhexane-2,4-dione?
The canonical SMILES for 6,6,6-triethoxyhexane-2,4-dione is CCOC(CC(=O)CC(C)=O)(OCC)OCC.
What is the InChIKey of 6,6,6-triethoxyhexane-2,4-dione?
The InChIKey is YWUWMBNZFUUQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-15-12(16-6-2,17-7-3)9-11(14)8-10(4)13/h5-9H2,1-4H3.
What are the key properties of 6,6,6-triethoxyhexane-2,4-dione?
6,6,6-triethoxyhexane-2,4-dione has a molecular weight of 246.30 g/mol, XLogP of 1.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-triethoxyhexane-2,4-dione is sourced from PubChem (CID 141499692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).