6-methylcyclohex-4-ene-1,3-dione

C7H8O2 — CID 154133243

IUPAC6-methylcyclohex-4-ene-1,3-dione
SMILESCC1C=CC(=O)CC1=O
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-3,5H,4H2,1H3
InChIKeyCGTXACCMOSSAGQ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.72
Rot. Bonds

About 6-methylcyclohex-4-ene-1,3-dione

6-methylcyclohex-4-ene-1,3-dione (PubChem CID 154133243) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 6-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-methylcyclohex-4-ene-1,3-dione
PubChem CID154133243
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name6-methylcyclohex-4-ene-1,3-dione
SMILESCC1C=CC(=O)CC1=O
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-3,5H,4H2,1H3
InChIKeyCGTXACCMOSSAGQ-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-methylcyclohex-4-ene-1,3-dione (CID 154133243) is 6-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-methylcyclohex-4-ene-1,3-dione is CC1C=CC(=O)CC1=O.
What is the InChIKey of 6-methylcyclohex-4-ene-1,3-dione?
The InChIKey is CGTXACCMOSSAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-3,5H,4H2,1H3.
What are the key properties of 6-methylcyclohex-4-ene-1,3-dione?
6-methylcyclohex-4-ene-1,3-dione has a molecular weight of 124.14 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 154133243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).