4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione

C12H18O3 — CID 140639927

IUPAC4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione
SMILESCC1(C)C(=O)C(=O)C(=O)C(C)(C)C1(C)C
InChIInChI=1S/C12H18O3/c1-10(2)8(14)7(13)9(15)11(3,4)12(10,5)6/h1-6H3
InChIKeyUHWWMPBFZVNCKH-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.79
Rot. Bonds

About 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione

4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione (PubChem CID 140639927) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione.

Molecular Properties

Compound Name4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione
PubChem CID140639927
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione
SMILESCC1(C)C(=O)C(=O)C(=O)C(C)(C)C1(C)C
InChIInChI=1S/C12H18O3/c1-10(2)8(14)7(13)9(15)11(3,4)12(10,5)6/h1-6H3
InChIKeyUHWWMPBFZVNCKH-UHFFFAOYSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione?
The IUPAC name of 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione (CID 140639927) is 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione.
What is the SMILES notation for 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione?
The canonical SMILES for 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione is CC1(C)C(=O)C(=O)C(=O)C(C)(C)C1(C)C.
What is the InChIKey of 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione?
The InChIKey is UHWWMPBFZVNCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(2)8(14)7(13)9(15)11(3,4)12(10,5)6/h1-6H3.
What are the key properties of 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione?
4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione has a molecular weight of 210.27 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione is sourced from PubChem (CID 140639927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).