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

C12H16O3 — CID 13351156

IUPAC5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C12H16O3/c1-7-10(14)8(12(2,3)4)6-9(13)11(7)15-5/h6H,1-5H3
InChIKeyKHDYGUIACFSJRV-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds1

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

5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 13351156) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID13351156
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C12H16O3/c1-7-10(14)8(12(2,3)4)6-9(13)11(7)15-5/h6H,1-5H3
InChIKeyKHDYGUIACFSJRV-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
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-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 13351156) is 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KHDYGUIACFSJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-10(14)8(12(2,3)4)6-9(13)11(7)15-5/h6H,1-5H3.
What are the key properties of 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 13351156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).