6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione

C24H42O6 — CID 158903230

IUPAC6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)(C)C.CC(=O)CC(=O)C(C)(C)C.CC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C9H16O2.C8H14O2.C7H12O2/c1-7(10)5-6-8(11)9(2,3)4;1-6(9)5-7(10)8(2,3)4;1-5(8)6(9)7(2,3)4/h5-6H2,1-4H3;5H2,1-4H3;1-4H3
InChIKeyJFSCXZKHUKSJAS-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.74
Rot. Bonds6

About 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione

6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione (PubChem CID 158903230) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione.

Molecular Properties

Compound Name6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione
PubChem CID158903230
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)(C)C.CC(=O)CC(=O)C(C)(C)C.CC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C9H16O2.C8H14O2.C7H12O2/c1-7(10)5-6-8(11)9(2,3)4;1-6(9)5-7(10)8(2,3)4;1-5(8)6(9)7(2,3)4/h5-6H2,1-4H3;5H2,1-4H3;1-4H3
InChIKeyJFSCXZKHUKSJAS-UHFFFAOYSA-N
XLogP4.74
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione with MolForge

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Related Compounds

5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
5,5-dimethyl-6-tritiohexane-2,4-dione
CID 59094694
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
hexane-2,5-dione
CID 8035
6-ethyl-6-methyloctane-2,5-dione
CID 90109634
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
CID 158271114
CID 158271114
3,3-diacetyloctane-2,4,7-trione
CID 90110855
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione?
The IUPAC name of 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione (CID 158903230) is 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione.
What is the SMILES notation for 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione?
The canonical SMILES for 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione is CC(=O)C(=O)C(C)(C)C.CC(=O)CC(=O)C(C)(C)C.CC(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione?
The InChIKey is JFSCXZKHUKSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2.C7H12O2/c1-7(10)5-6-8(11)9(2,3)4;1-6(9)5-7(10)8(2,3)4;1-5(8)6(9)7(2,3)4/h5-6H2,1-4H3;5H2,1-4H3;1-4H3.
What are the key properties of 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione?
6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione has a molecular weight of 426.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylheptane-2,5-dione;5,5-dimethylhexane-2,4-dione;4,4-dimethylpentane-2,3-dione is sourced from PubChem (CID 158903230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).