4,4-bis(2-oxopropyl)heptane-2,6-dione

C13H20O4 — CID 118031605

IUPAC4,4-bis(2-oxopropyl)heptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)(CC(C)=O)CC(C)=O
InChIInChI=1S/C13H20O4/c1-9(14)5-13(6-10(2)15,7-11(3)16)8-12(4)17/h5-8H2,1-4H3
InChIKeyHKCVSIYMFBMUTR-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds8

About 4,4-bis(2-oxopropyl)heptane-2,6-dione

4,4-bis(2-oxopropyl)heptane-2,6-dione (PubChem CID 118031605) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4,4-bis(2-oxopropyl)heptane-2,6-dione.

Molecular Properties

Compound Name4,4-bis(2-oxopropyl)heptane-2,6-dione
PubChem CID118031605
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4,4-bis(2-oxopropyl)heptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)(CC(C)=O)CC(C)=O
InChIInChI=1S/C13H20O4/c1-9(14)5-13(6-10(2)15,7-11(3)16)8-12(4)17/h5-8H2,1-4H3
InChIKeyHKCVSIYMFBMUTR-UHFFFAOYSA-N
XLogP1.89
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
4-(2-oxopropyl)-4-pentylheptane-2,6-dione
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CID 159178711
CID 159178711
4-hydroxy-4-methylpentan-2-one
CID 87257073
3,3-diacetylhexane-2,5-dione;palladium(2+)
CID 21417779
2-methyl-4-oxopentan-2-olate
CID 101443169
3-acetyl-3-methylhexane-2,5-dione
CID 12571378
4-amino-4-methylpentan-2-one;ethane
CID 142087513
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
CID 15855332
CID 15855332
4-fluoro-4-methylhexan-2-one
CID 126626777
4-hydroxy-4-methylpentan-2-one;methoxymethane
CID 87184803

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-oxopropyl)heptane-2,6-dione?
The IUPAC name of 4,4-bis(2-oxopropyl)heptane-2,6-dione (CID 118031605) is 4,4-bis(2-oxopropyl)heptane-2,6-dione.
What is the SMILES notation for 4,4-bis(2-oxopropyl)heptane-2,6-dione?
The canonical SMILES for 4,4-bis(2-oxopropyl)heptane-2,6-dione is CC(=O)CC(CC(C)=O)(CC(C)=O)CC(C)=O.
What is the InChIKey of 4,4-bis(2-oxopropyl)heptane-2,6-dione?
The InChIKey is HKCVSIYMFBMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(14)5-13(6-10(2)15,7-11(3)16)8-12(4)17/h5-8H2,1-4H3.
What are the key properties of 4,4-bis(2-oxopropyl)heptane-2,6-dione?
4,4-bis(2-oxopropyl)heptane-2,6-dione has a molecular weight of 240.30 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-oxopropyl)heptane-2,6-dione is sourced from PubChem (CID 118031605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).