3-acetyl-3-methylhexane-2,5-dione

C9H14O3 — CID 12571378

IUPAC3-acetyl-3-methylhexane-2,5-dione
SMILESCC(=O)CC(C)(C(C)=O)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(10)5-9(4,7(2)11)8(3)12/h5H2,1-4H3
InChIKeyBYDRFOTUBPNMNZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.15
Rot. Bonds4

About 3-acetyl-3-methylhexane-2,5-dione

3-acetyl-3-methylhexane-2,5-dione (PubChem CID 12571378) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-acetyl-3-methylhexane-2,5-dione.

Molecular Properties

Compound Name3-acetyl-3-methylhexane-2,5-dione
PubChem CID12571378
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-acetyl-3-methylhexane-2,5-dione
SMILESCC(=O)CC(C)(C(C)=O)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(10)5-9(4,7(2)11)8(3)12/h5H2,1-4H3
InChIKeyBYDRFOTUBPNMNZ-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
4-hydroxy-4-methylpentan-2-one
CID 87257073
3,3-diacetylhexane-2,5-dione;palladium(2+)
CID 21417779
CID 159178711
CID 159178711
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
2-methyl-4-oxopentan-2-olate
CID 101443169
3,3,5,5-tetramethyloctane-2,7-dione
CID 88565088
4-amino-4-methylpentan-2-one;ethane
CID 142087513
4-hydroxy-4-methylpentan-2-one;methoxymethane
CID 87184803
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
4-fluoro-4-methylhexan-2-one
CID 126626777

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-methylhexane-2,5-dione?
The IUPAC name of 3-acetyl-3-methylhexane-2,5-dione (CID 12571378) is 3-acetyl-3-methylhexane-2,5-dione.
What is the SMILES notation for 3-acetyl-3-methylhexane-2,5-dione?
The canonical SMILES for 3-acetyl-3-methylhexane-2,5-dione is CC(=O)CC(C)(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-3-methylhexane-2,5-dione?
The InChIKey is BYDRFOTUBPNMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)5-9(4,7(2)11)8(3)12/h5H2,1-4H3.
What are the key properties of 3-acetyl-3-methylhexane-2,5-dione?
3-acetyl-3-methylhexane-2,5-dione has a molecular weight of 170.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-methylhexane-2,5-dione is sourced from PubChem (CID 12571378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).