3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione

C9H10O4 — CID 57294318

IUPAC3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione
SMILESCOC1C(=O)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C9H10O4/c1-4-5(2)7(11)9(13-3)8(12)6(4)10/h9H,1-3H3
InChIKeyREIMEOFUMKNBML-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.06
Rot. Bonds1

About 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione

3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione (PubChem CID 57294318) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione
PubChem CID57294318
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione
SMILESCOC1C(=O)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C9H10O4/c1-4-5(2)7(11)9(13-3)8(12)6(4)10/h9H,1-3H3
InChIKeyREIMEOFUMKNBML-UHFFFAOYSA-N
XLogP0.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione?
The IUPAC name of 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione (CID 57294318) is 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione is COC1C(=O)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione?
The InChIKey is REIMEOFUMKNBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-5(2)7(11)9(13-3)8(12)6(4)10/h9H,1-3H3.
What are the key properties of 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione?
3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione has a molecular weight of 182.17 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,6-dimethylcyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 57294318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).