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

C11H20O2 — CID 11191887

IUPAC2,2,5-trimethyloctane-3,4-dione
SMILESCCCC(C)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-8(2)9(12)10(13)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyIGRLELOKIQLMHM-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.61
Rot. Bonds4

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

2,2,5-trimethyloctane-3,4-dione (PubChem CID 11191887) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2,2,5-trimethyloctane-3,4-dione.

Molecular Properties

Compound Name2,2,5-trimethyloctane-3,4-dione
PubChem CID11191887
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2,2,5-trimethyloctane-3,4-dione
SMILESCCCC(C)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-8(2)9(12)10(13)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyIGRLELOKIQLMHM-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

neodymium;tris(2,2,5-trimethyloctane-3,4-dione)
CID 175833712
λ2-plumbane;bis(2,2,5-trimethyloctane-3,4-dione)
CID 173200803
(3S)-3-methyl-2-oxohexanamide
CID 145466724
(6S)-4,6-dimethylnonan-5-one
CID 177467625
(4R)-4-methylheptan-3-one
CID 12696684
(2R)-2-methylpentanoyl chloride
CID 7160703
CID 159174397
CID 159174397
(4R)-2,4-dimethylheptan-3-one
CID 6999069
3-amino-3,5-dimethyloctan-4-one
CID 107890205
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
2-methyl-N-propan-2-ylpentanamide
CID 4628268
3-methyl-2-oxohexanimidamide
CID 141053375

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyloctane-3,4-dione?
The IUPAC name of 2,2,5-trimethyloctane-3,4-dione (CID 11191887) is 2,2,5-trimethyloctane-3,4-dione.
What is the SMILES notation for 2,2,5-trimethyloctane-3,4-dione?
The canonical SMILES for 2,2,5-trimethyloctane-3,4-dione is CCCC(C)C(=O)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,5-trimethyloctane-3,4-dione?
The InChIKey is IGRLELOKIQLMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-7-8(2)9(12)10(13)11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 2,2,5-trimethyloctane-3,4-dione?
2,2,5-trimethyloctane-3,4-dione has a molecular weight of 184.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyloctane-3,4-dione is sourced from PubChem (CID 11191887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).