4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione

C22H28O6 — CID 139044841

IUPAC4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C=C1C(C)(C)C.COC1=CC(=O)C(=O)C=C1C(C)(C)C
InChIInChI=1S/2C11H14O3/c2*1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h2*5-6H,1-4H3
InChIKeyPVMRHPSETAXOJG-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.28
Rot. Bonds2

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

4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 139044841) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
PubChem CID139044841
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C=C1C(C)(C)C.COC1=CC(=O)C(=O)C=C1C(C)(C)C
InChIInChI=1S/2C11H14O3/c2*1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h2*5-6H,1-4H3
InChIKeyPVMRHPSETAXOJG-UHFFFAOYSA-N
XLogP3.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione (CID 139044841) is 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione is COC1=CC(=O)C(=O)C=C1C(C)(C)C.COC1=CC(=O)C(=O)C=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is PVMRHPSETAXOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O3/c2*1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h2*5-6H,1-4H3.
What are the key properties of 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione?
4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 388.46 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 139044841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).