2,6,6-trimethyloctane-3,5-dione

C11H20O2 — CID 87814005

IUPAC2,6,6-trimethyloctane-3,5-dione
SMILESCCC(C)(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-6-11(4,5)10(13)7-9(12)8(2)3/h8H,6-7H2,1-5H3
InChIKeyYRVOCRSIDLNTSJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.61
Rot. Bonds5

About 2,6,6-trimethyloctane-3,5-dione

2,6,6-trimethyloctane-3,5-dione (PubChem CID 87814005) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2,6,6-trimethyloctane-3,5-dione.

Molecular Properties

Compound Name2,6,6-trimethyloctane-3,5-dione
PubChem CID87814005
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2,6,6-trimethyloctane-3,5-dione
SMILESCCC(C)(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-6-11(4,5)10(13)7-9(12)8(2)3/h8H,6-7H2,1-5H3
InChIKeyYRVOCRSIDLNTSJ-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6,6-trimethyloctane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyloctane-3,5-dione?
The IUPAC name of 2,6,6-trimethyloctane-3,5-dione (CID 87814005) is 2,6,6-trimethyloctane-3,5-dione.
What is the SMILES notation for 2,6,6-trimethyloctane-3,5-dione?
The canonical SMILES for 2,6,6-trimethyloctane-3,5-dione is CCC(C)(C)C(=O)CC(=O)C(C)C.
What is the InChIKey of 2,6,6-trimethyloctane-3,5-dione?
The InChIKey is YRVOCRSIDLNTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-11(4,5)10(13)7-9(12)8(2)3/h8H,6-7H2,1-5H3.
What are the key properties of 2,6,6-trimethyloctane-3,5-dione?
2,6,6-trimethyloctane-3,5-dione has a molecular weight of 184.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyloctane-3,5-dione is sourced from PubChem (CID 87814005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).