2,6-dimethylheptane-3,5-dione;pentane-2,4-dione

C14H24O4 — CID 159905404

IUPAC2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CC(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C9H16O2.C5H8O2/c1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7/h6-7H,5H2,1-4H3;3H2,1-2H3
InChIKeyNWMXBDCXTSKSFP-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.38
Rot. Bonds6

About 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione

2,6-dimethylheptane-3,5-dione;pentane-2,4-dione (PubChem CID 159905404) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione.

Molecular Properties

Compound Name2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
PubChem CID159905404
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CC(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C9H16O2.C5H8O2/c1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7/h6-7H,5H2,1-4H3;3H2,1-2H3
InChIKeyNWMXBDCXTSKSFP-UHFFFAOYSA-N
XLogP2.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.38
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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Related Compounds

copper 5-methylhexane-2,4-dione
CID 54598918
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
Lithium pentane-2,4-dione
CID 86735745
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
CID 87579488
CID 87579488
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
potassium pentane-2,4-dione
CID 19762724

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione?
The IUPAC name of 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione (CID 159905404) is 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione.
What is the SMILES notation for 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione?
The canonical SMILES for 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione is CC(=O)CC(C)=O.CC(C)C(=O)CC(=O)C(C)C.
What is the InChIKey of 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione?
The InChIKey is NWMXBDCXTSKSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H8O2/c1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7/h6-7H,5H2,1-4H3;3H2,1-2H3.
What are the key properties of 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione?
2,6-dimethylheptane-3,5-dione;pentane-2,4-dione has a molecular weight of 256.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane-3,5-dione;pentane-2,4-dione is sourced from PubChem (CID 159905404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).