5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C12H16O3 — CID 13351154

IUPAC5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(OC)=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-4-5-6-9-7-10(13)12(15-3)8(2)11(9)14/h7H,4-6H2,1-3H3
InChIKeyFWSCUVMXCCEYQH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.18
Rot. Bonds4

About 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 13351154) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID13351154
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(OC)=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-4-5-6-9-7-10(13)12(15-3)8(2)11(9)14/h7H,4-6H2,1-3H3
InChIKeyFWSCUVMXCCEYQH-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 13351154) is 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(OC)=C(C)C1=O.
What is the InChIKey of 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FWSCUVMXCCEYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-6-9-7-10(13)12(15-3)8(2)11(9)14/h7H,4-6H2,1-3H3.
What are the key properties of 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 13351154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).