4,4,5-trimethylcyclohexane-1,2-dione

C9H14O2 — CID 130029950

IUPAC4,4,5-trimethylcyclohexane-1,2-dione
SMILESCC1CC(=O)C(=O)CC1(C)C
InChIInChI=1S/C9H14O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyOABDHONXORFDSY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds

About 4,4,5-trimethylcyclohexane-1,2-dione

4,4,5-trimethylcyclohexane-1,2-dione (PubChem CID 130029950) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4,4,5-trimethylcyclohexane-1,2-dione.

Molecular Properties

Compound Name4,4,5-trimethylcyclohexane-1,2-dione
PubChem CID130029950
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4,4,5-trimethylcyclohexane-1,2-dione
SMILESCC1CC(=O)C(=O)CC1(C)C
InChIInChI=1S/C9H14O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyOABDHONXORFDSY-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylcyclohexane-1,2-dione?
The IUPAC name of 4,4,5-trimethylcyclohexane-1,2-dione (CID 130029950) is 4,4,5-trimethylcyclohexane-1,2-dione.
What is the SMILES notation for 4,4,5-trimethylcyclohexane-1,2-dione?
The canonical SMILES for 4,4,5-trimethylcyclohexane-1,2-dione is CC1CC(=O)C(=O)CC1(C)C.
What is the InChIKey of 4,4,5-trimethylcyclohexane-1,2-dione?
The InChIKey is OABDHONXORFDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6H,4-5H2,1-3H3.
What are the key properties of 4,4,5-trimethylcyclohexane-1,2-dione?
4,4,5-trimethylcyclohexane-1,2-dione has a molecular weight of 154.21 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylcyclohexane-1,2-dione is sourced from PubChem (CID 130029950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).