6-methoxycyclohex-5-ene-1,2,4-trione

C7H6O4 — CID 123691379

IUPAC6-methoxycyclohex-5-ene-1,2,4-trione
SMILESCOC1=CC(=O)CC(=O)C1=O
InChIInChI=1S/C7H6O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3H,2H2,1H3
InChIKeySBIVSCQUMHOFDD-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.37
Rot. Bonds1

About 6-methoxycyclohex-5-ene-1,2,4-trione

6-methoxycyclohex-5-ene-1,2,4-trione (PubChem CID 123691379) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 6-methoxycyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name6-methoxycyclohex-5-ene-1,2,4-trione
PubChem CID123691379
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name6-methoxycyclohex-5-ene-1,2,4-trione
SMILESCOC1=CC(=O)CC(=O)C1=O
InChIInChI=1S/C7H6O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3H,2H2,1H3
InChIKeySBIVSCQUMHOFDD-UHFFFAOYSA-N
XLogP-0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.37
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 6-methoxycyclohex-5-ene-1,2,4-trione?
The IUPAC name of 6-methoxycyclohex-5-ene-1,2,4-trione (CID 123691379) is 6-methoxycyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 6-methoxycyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 6-methoxycyclohex-5-ene-1,2,4-trione is COC1=CC(=O)CC(=O)C1=O.
What is the InChIKey of 6-methoxycyclohex-5-ene-1,2,4-trione?
The InChIKey is SBIVSCQUMHOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3H,2H2,1H3.
What are the key properties of 6-methoxycyclohex-5-ene-1,2,4-trione?
6-methoxycyclohex-5-ene-1,2,4-trione has a molecular weight of 154.12 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 123691379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).