5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

C12H16O4 — CID 24973737

IUPAC5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-4-5-6-8-7-9(13)11(15-2)12(16-3)10(8)14/h7H,4-6H2,1-3H3
InChIKeyUNLLMTAOPUEMNB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds5

About 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 24973737) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID24973737
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-4-5-6-8-7-9(13)11(15-2)12(16-3)10(8)14/h7H,4-6H2,1-3H3
InChIKeyUNLLMTAOPUEMNB-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 24973737) is 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is UNLLMTAOPUEMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-8-7-9(13)11(15-2)12(16-3)10(8)14/h7H,4-6H2,1-3H3.
What are the key properties of 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 24973737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).