2,2,3-trimethylcyclohexane-1,4-dione

C9H14O2 — CID 18402281

IUPAC2,2,3-trimethylcyclohexane-1,4-dione
SMILESCC1C(=O)CCC(=O)C1(C)C
InChIInChI=1S/C9H14O2/c1-6-7(10)4-5-8(11)9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyNQYBGAQLVYJBEF-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds

About 2,2,3-trimethylcyclohexane-1,4-dione

2,2,3-trimethylcyclohexane-1,4-dione (PubChem CID 18402281) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,2,3-trimethylcyclohexane-1,4-dione.

Molecular Properties

Compound Name2,2,3-trimethylcyclohexane-1,4-dione
PubChem CID18402281
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2,2,3-trimethylcyclohexane-1,4-dione
SMILESCC1C(=O)CCC(=O)C1(C)C
InChIInChI=1S/C9H14O2/c1-6-7(10)4-5-8(11)9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyNQYBGAQLVYJBEF-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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylcyclohexane-1,4-dione?
The IUPAC name of 2,2,3-trimethylcyclohexane-1,4-dione (CID 18402281) is 2,2,3-trimethylcyclohexane-1,4-dione.
What is the SMILES notation for 2,2,3-trimethylcyclohexane-1,4-dione?
The canonical SMILES for 2,2,3-trimethylcyclohexane-1,4-dione is CC1C(=O)CCC(=O)C1(C)C.
What is the InChIKey of 2,2,3-trimethylcyclohexane-1,4-dione?
The InChIKey is NQYBGAQLVYJBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-7(10)4-5-8(11)9(6,2)3/h6H,4-5H2,1-3H3.
What are the key properties of 2,2,3-trimethylcyclohexane-1,4-dione?
2,2,3-trimethylcyclohexane-1,4-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 2,2,3-trimethylcyclohexane-1,4-dione is sourced from PubChem (CID 18402281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).