2,9-dimethyldecane-4,6-dione

C12H22O2 — CID 152780076

IUPAC2,9-dimethyldecane-4,6-dione
SMILESCC(C)CCC(=O)CC(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)5-6-11(13)8-12(14)7-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyKGTZSFQLHRMVBI-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds7

About 2,9-dimethyldecane-4,6-dione

2,9-dimethyldecane-4,6-dione (PubChem CID 152780076) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,9-dimethyldecane-4,6-dione.

Molecular Properties

Compound Name2,9-dimethyldecane-4,6-dione
PubChem CID152780076
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,9-dimethyldecane-4,6-dione
SMILESCC(C)CCC(=O)CC(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)5-6-11(13)8-12(14)7-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyKGTZSFQLHRMVBI-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide
CID 158240408
2-amino-7-methyloctan-4-one
CID 116555796
5-methyl-3-oxohexanamide
CID 140847068
2-(ethylamino)-7-methyloctan-4-one
CID 116566607
2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one
CID 158719628
2,8,9-trimethyldecan-5-one
CID 162772851
5-methyl-1-[(5-methyl-2-oxohexyl)diazenyl]hexan-2-one
CID 175146377
1-(ethylamino)-5-methylhexan-2-one
CID 116562437
2,9-dimethyldecan-4-one;2,6-dimethylheptan-4-one;2,5-dimethylhexan-3-one;2,8-dimethylnonan-4-one;2,7-dimethyloctan-4-one;2,10-dimethylundecan-4-one
CID 161019744
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
4-methyl-N'-(3-methylbutanoyl)-N'-(2-methylpropyl)pentanehydrazide
CID 142658996

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyldecane-4,6-dione?
The IUPAC name of 2,9-dimethyldecane-4,6-dione (CID 152780076) is 2,9-dimethyldecane-4,6-dione.
What is the SMILES notation for 2,9-dimethyldecane-4,6-dione?
The canonical SMILES for 2,9-dimethyldecane-4,6-dione is CC(C)CCC(=O)CC(=O)CC(C)C.
What is the InChIKey of 2,9-dimethyldecane-4,6-dione?
The InChIKey is KGTZSFQLHRMVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)5-6-11(13)8-12(14)7-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2,9-dimethyldecane-4,6-dione?
2,9-dimethyldecane-4,6-dione has a molecular weight of 198.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyldecane-4,6-dione is sourced from PubChem (CID 152780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).