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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Related Compounds

(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
1,8-dimethyl-4-methylidenespiro[4.5]decan-3-one
CID 12972302
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one
CID 101280492
(1R,5S)-4,5-dimethyl-3-methylidenebicyclo[3.2.0]heptan-6-one
CID 130922997
3,3,5-trimethylpyrrolidine-2,4-dione
CID 55299893
1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one
CID 14165009
4,7,8-trimethyl-1-oxaspiro[4.5]dec-7-en-2-one
CID 15073434
(6R)-2,2,6-trimethylcyclohexane-1,4-dione
CID 10176229
2,2,6-trimethylcyclohexane-1,4-dione
CID 30181
(4S)-1,4,5,5-tetramethylcyclohexene
CID 145469931
2,2,3,3,4,4,5-heptamethylcyclohexan-1-one
CID 90110016

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).