6,6-dimethylcyclohept-2-ene-1,4-dione

C9H12O2 — CID 70336025

IUPAC6,6-dimethylcyclohept-2-ene-1,4-dione
SMILESCC1(C)CC(=O)C=CC(=O)C1
InChIInChI=1S/C9H12O2/c1-9(2)5-7(10)3-4-8(11)6-9/h3-4H,5-6H2,1-2H3
InChIKeyDZWZFTXFOLBOAP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.50
Rot. Bonds

About 6,6-dimethylcyclohept-2-ene-1,4-dione

6,6-dimethylcyclohept-2-ene-1,4-dione (PubChem CID 70336025) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 6,6-dimethylcyclohept-2-ene-1,4-dione.

Molecular Properties

Compound Name6,6-dimethylcyclohept-2-ene-1,4-dione
PubChem CID70336025
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name6,6-dimethylcyclohept-2-ene-1,4-dione
SMILESCC1(C)CC(=O)C=CC(=O)C1
InChIInChI=1S/C9H12O2/c1-9(2)5-7(10)3-4-8(11)6-9/h3-4H,5-6H2,1-2H3
InChIKeyDZWZFTXFOLBOAP-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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylcyclohept-2-ene-1,4-dione?
The IUPAC name of 6,6-dimethylcyclohept-2-ene-1,4-dione (CID 70336025) is 6,6-dimethylcyclohept-2-ene-1,4-dione.
What is the SMILES notation for 6,6-dimethylcyclohept-2-ene-1,4-dione?
The canonical SMILES for 6,6-dimethylcyclohept-2-ene-1,4-dione is CC1(C)CC(=O)C=CC(=O)C1.
What is the InChIKey of 6,6-dimethylcyclohept-2-ene-1,4-dione?
The InChIKey is DZWZFTXFOLBOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2)5-7(10)3-4-8(11)6-9/h3-4H,5-6H2,1-2H3.
What are the key properties of 6,6-dimethylcyclohept-2-ene-1,4-dione?
6,6-dimethylcyclohept-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 6,6-dimethylcyclohept-2-ene-1,4-dione is sourced from PubChem (CID 70336025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).