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

C11H14O3 — CID 14949977

IUPAC2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C11H14O3/c1-11(2,3)7-5-9(13)10(14-4)6-8(7)12/h5-6H,1-4H3
InChIKeyWQGQXSAJSRCSIR-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds1

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

2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 14949977) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID14949977
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C11H14O3/c1-11(2,3)7-5-9(13)10(14-4)6-8(7)12/h5-6H,1-4H3
InChIKeyWQGQXSAJSRCSIR-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
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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Related Compounds

2-Methoxy-5-methyl-1,4-benzoquinone
CID 11958
Lztwxxjtdlqtat-uhfffaoysa-
CID 21592367
2-Methoxy-5-(3-methylbut-2-EN-1-YL)cyclohexa-2,5-diene-1,4-dione
CID 334497
2-Methoxy-3-methyl-1,4-benzoquinone
CID 10931620
Pssfpsfnmnxhkh-uhfffaoysa-
CID 12338733
CID 13351153
CID 13351153
2-Methoxy-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 334495
2-Isopropyl-3-methoxy-5-methylbenzo-1,4-quinone
CID 642460
2-Methoxy-6-prenyl-1,4-benzoquinone
CID 14636492
1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one
CID 11171551
2-Ethyl-3-methoxy-1,4-benzoquinone
CID 70440608
2-Methoxy-4,4-dimethylcyclohex-2-en-1-one
CID 586875

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 14949977) is 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is WQGQXSAJSRCSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-11(2,3)7-5-9(13)10(14-4)6-8(7)12/h5-6H,1-4H3.
What are the key properties of 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14949977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).