7-acetyldecane-2,5,9-trione

C12H18O4 — CID 57070336

IUPAC7-acetyldecane-2,5,9-trione
SMILESCC(=O)CCC(=O)CC(CC(C)=O)C(C)=O
InChIInChI=1S/C12H18O4/c1-8(13)4-5-12(16)7-11(10(3)15)6-9(2)14/h11H,4-7H2,1-3H3
InChIKeyYEIYJKJWOVWIAE-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.50
Rot. Bonds8

About 7-acetyldecane-2,5,9-trione

7-acetyldecane-2,5,9-trione (PubChem CID 57070336) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 7-acetyldecane-2,5,9-trione.

Molecular Properties

Compound Name7-acetyldecane-2,5,9-trione
PubChem CID57070336
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name7-acetyldecane-2,5,9-trione
SMILESCC(=O)CCC(=O)CC(CC(C)=O)C(C)=O
InChIInChI=1S/C12H18O4/c1-8(13)4-5-12(16)7-11(10(3)15)6-9(2)14/h11H,4-7H2,1-3H3
InChIKeyYEIYJKJWOVWIAE-UHFFFAOYSA-N
XLogP1.50
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyldecane-2,5,9-trione?
The IUPAC name of 7-acetyldecane-2,5,9-trione (CID 57070336) is 7-acetyldecane-2,5,9-trione.
What is the SMILES notation for 7-acetyldecane-2,5,9-trione?
The canonical SMILES for 7-acetyldecane-2,5,9-trione is CC(=O)CCC(=O)CC(CC(C)=O)C(C)=O.
What is the InChIKey of 7-acetyldecane-2,5,9-trione?
The InChIKey is YEIYJKJWOVWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(13)4-5-12(16)7-11(10(3)15)6-9(2)14/h11H,4-7H2,1-3H3.
What are the key properties of 7-acetyldecane-2,5,9-trione?
7-acetyldecane-2,5,9-trione has a molecular weight of 226.27 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyldecane-2,5,9-trione is sourced from PubChem (CID 57070336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).