2,5,5-trimethylcyclohex-2-ene-1,4-dione

C9H12O2 — CID 12640428

IUPAC2,5,5-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)C(C)(C)CC1=O
InChIInChI=1S/C9H12O2/c1-6-4-8(11)9(2,3)5-7(6)10/h4H,5H2,1-3H3
InChIKeyBHPAOYFDKBWZDG-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.50
Rot. Bonds

About 2,5,5-trimethylcyclohex-2-ene-1,4-dione

2,5,5-trimethylcyclohex-2-ene-1,4-dione (PubChem CID 12640428) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,5,5-trimethylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2,5,5-trimethylcyclohex-2-ene-1,4-dione
PubChem CID12640428
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,5,5-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)C(C)(C)CC1=O
InChIInChI=1S/C9H12O2/c1-6-4-8(11)9(2,3)5-7(6)10/h4H,5H2,1-3H3
InChIKeyBHPAOYFDKBWZDG-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,5,5-trimethylcyclohex-2-ene-1,4-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 2,5,5-trimethylcyclohex-2-ene-1,4-dione?
The IUPAC name of 2,5,5-trimethylcyclohex-2-ene-1,4-dione (CID 12640428) is 2,5,5-trimethylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2,5,5-trimethylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 2,5,5-trimethylcyclohex-2-ene-1,4-dione is CC1=CC(=O)C(C)(C)CC1=O.
What is the InChIKey of 2,5,5-trimethylcyclohex-2-ene-1,4-dione?
The InChIKey is BHPAOYFDKBWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-4-8(11)9(2,3)5-7(6)10/h4H,5H2,1-3H3.
What are the key properties of 2,5,5-trimethylcyclohex-2-ene-1,4-dione?
2,5,5-trimethylcyclohex-2-ene-1,4-dione has a molecular weight of 152.19 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 12640428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).