3,6-diacetyloctane-2,7-dione

C12H18O4 — CID 4712238

IUPAC3,6-diacetyloctane-2,7-dione
SMILESCC(=O)C(CCC(C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C12H18O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h11-12H,5-6H2,1-4H3
InChIKeyKNYDYWGXJLHAIZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.36
Rot. Bonds7

About 3,6-diacetyloctane-2,7-dione

3,6-diacetyloctane-2,7-dione (PubChem CID 4712238) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3,6-diacetyloctane-2,7-dione.

Molecular Properties

Compound Name3,6-diacetyloctane-2,7-dione
PubChem CID4712238
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3,6-diacetyloctane-2,7-dione
SMILESCC(=O)C(CCC(C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C12H18O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h11-12H,5-6H2,1-4H3
InChIKeyKNYDYWGXJLHAIZ-UHFFFAOYSA-N
XLogP1.36
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-diacetyloctane-2,7-dione?
The IUPAC name of 3,6-diacetyloctane-2,7-dione (CID 4712238) is 3,6-diacetyloctane-2,7-dione.
What is the SMILES notation for 3,6-diacetyloctane-2,7-dione?
The canonical SMILES for 3,6-diacetyloctane-2,7-dione is CC(=O)C(CCC(C(C)=O)C(C)=O)C(C)=O.
What is the InChIKey of 3,6-diacetyloctane-2,7-dione?
The InChIKey is KNYDYWGXJLHAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h11-12H,5-6H2,1-4H3.
What are the key properties of 3,6-diacetyloctane-2,7-dione?
3,6-diacetyloctane-2,7-dione has a molecular weight of 226.27 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diacetyloctane-2,7-dione is sourced from PubChem (CID 4712238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).