2,6-dimethylcyclohex-2-en-1-one

C8H11O+ — CID 123183212

IUPAC2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CCC[C+](C)C1=O
InChIInChI=1S/C8H11O/c1-6-4-3-5-7(2)8(6)9/h4H,3,5H2,1-2H3/q+1
InChIKeyDPJLFJHBYZCQAX-UHFFFAOYSA-N
MW123.17 g/mol
LogP1.89
Rot. Bonds

About 2,6-dimethylcyclohex-2-en-1-one

2,6-dimethylcyclohex-2-en-1-one (PubChem CID 123183212) has the molecular formula C8H11O+ and a molecular weight of 123.17 g/mol. Its IUPAC name is 2,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2,6-dimethylcyclohex-2-en-1-one
PubChem CID123183212
Molecular FormulaC8H11O+
Molecular Weight123.17 g/mol
Exact Mass123.08
IUPAC Name2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=CCC[C+](C)C1=O
InChIInChI=1S/C8H11O/c1-6-4-3-5-7(2)8(6)9/h4H,3,5H2,1-2H3/q+1
InChIKeyDPJLFJHBYZCQAX-UHFFFAOYSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2,6-dimethylcyclohex-2-en-1-one (CID 123183212) is 2,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2,6-dimethylcyclohex-2-en-1-one is CC1=CCC[C+](C)C1=O.
What is the InChIKey of 2,6-dimethylcyclohex-2-en-1-one?
The InChIKey is DPJLFJHBYZCQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O/c1-6-4-3-5-7(2)8(6)9/h4H,3,5H2,1-2H3/q+1.
What are the key properties of 2,6-dimethylcyclohex-2-en-1-one?
2,6-dimethylcyclohex-2-en-1-one has a molecular weight of 123.17 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 123183212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).