6,6-diethoxyhexane-2,4-dione

C10H18O4 — CID 126627733

IUPAC6,6-diethoxyhexane-2,4-dione
SMILESCCOC(CC(=O)CC(C)=O)OCC
InChIInChI=1S/C10H18O4/c1-4-13-10(14-5-2)7-9(12)6-8(3)11/h10H,4-7H2,1-3H3
InChIKeyBKTMHEDMUAKSAG-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.32
Rot. Bonds8

About 6,6-diethoxyhexane-2,4-dione

6,6-diethoxyhexane-2,4-dione (PubChem CID 126627733) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 6,6-diethoxyhexane-2,4-dione.

Molecular Properties

Compound Name6,6-diethoxyhexane-2,4-dione
PubChem CID126627733
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name6,6-diethoxyhexane-2,4-dione
SMILESCCOC(CC(=O)CC(C)=O)OCC
InChIInChI=1S/C10H18O4/c1-4-13-10(14-5-2)7-9(12)6-8(3)11/h10H,4-7H2,1-3H3
InChIKeyBKTMHEDMUAKSAG-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-diethoxyhexane-2,4-dione?
The IUPAC name of 6,6-diethoxyhexane-2,4-dione (CID 126627733) is 6,6-diethoxyhexane-2,4-dione.
What is the SMILES notation for 6,6-diethoxyhexane-2,4-dione?
The canonical SMILES for 6,6-diethoxyhexane-2,4-dione is CCOC(CC(=O)CC(C)=O)OCC.
What is the InChIKey of 6,6-diethoxyhexane-2,4-dione?
The InChIKey is BKTMHEDMUAKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-13-10(14-5-2)7-9(12)6-8(3)11/h10H,4-7H2,1-3H3.
What are the key properties of 6,6-diethoxyhexane-2,4-dione?
6,6-diethoxyhexane-2,4-dione has a molecular weight of 202.25 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxyhexane-2,4-dione is sourced from PubChem (CID 126627733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).