2,4,7-trimethyloctane-3,5-dione

C11H20O2 — CID 559050

IUPAC2,4,7-trimethyloctane-3,5-dione
SMILESCC(C)CC(=O)C(C)C(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)6-10(12)9(5)11(13)8(3)4/h7-9H,6H2,1-5H3
InChIKeyLATXVKMSTODEOR-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.46
Rot. Bonds5

About 2,4,7-trimethyloctane-3,5-dione

2,4,7-trimethyloctane-3,5-dione (PubChem CID 559050) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2,4,7-trimethyloctane-3,5-dione.

Molecular Properties

Compound Name2,4,7-trimethyloctane-3,5-dione
PubChem CID559050
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2,4,7-trimethyloctane-3,5-dione
SMILESCC(C)CC(=O)C(C)C(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)6-10(12)9(5)11(13)8(3)4/h7-9H,6H2,1-5H3
InChIKeyLATXVKMSTODEOR-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.46
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

bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one
CID 167659138
1,1-dichloro-4-methylpentan-2-one
CID 5323818
2,5-dimethylheptan-4-one
CID 12580686
3,6-dimethylhept-1-en-4-one
CID 10374543
2,7-dimethyl-5-propan-2-yloctan-4-one
CID 140579631
2-amino-1-hydroxy-5-methylhexan-3-one
CID 116920589
2,5-dimethyloctan-4-one
CID 88817499
3-methylbutanoic acid
CID 20849036
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one
CID 25018189
2-fluoro-5-methyl-3-oxohexanamide
CID 174880296
2,6-dimethylheptan-4-one;oxolane
CID 23467085

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyloctane-3,5-dione?
The IUPAC name of 2,4,7-trimethyloctane-3,5-dione (CID 559050) is 2,4,7-trimethyloctane-3,5-dione.
What is the SMILES notation for 2,4,7-trimethyloctane-3,5-dione?
The canonical SMILES for 2,4,7-trimethyloctane-3,5-dione is CC(C)CC(=O)C(C)C(=O)C(C)C.
What is the InChIKey of 2,4,7-trimethyloctane-3,5-dione?
The InChIKey is LATXVKMSTODEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-7(2)6-10(12)9(5)11(13)8(3)4/h7-9H,6H2,1-5H3.
What are the key properties of 2,4,7-trimethyloctane-3,5-dione?
2,4,7-trimethyloctane-3,5-dione has a molecular weight of 184.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyloctane-3,5-dione is sourced from PubChem (CID 559050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).