2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione

C14H18O2 — CID 91733311

IUPAC2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)CC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C14H18O2/c1-9(2)6-10-7-13(16)11(8-12(10)15)14(3,4)5/h7-8H,1,6H2,2-5H3
InChIKeyGWZVGLXIAYUOSK-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.00
Rot. Bonds2

About 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 91733311) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID91733311
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)CC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C14H18O2/c1-9(2)6-10-7-13(16)11(8-12(10)15)14(3,4)5/h7-8H,1,6H2,2-5H3
InChIKeyGWZVGLXIAYUOSK-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 91733311) is 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione is C=C(C)CC1=CC(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GWZVGLXIAYUOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(2)6-10-7-13(16)11(8-12(10)15)14(3,4)5/h7-8H,1,6H2,2-5H3.
What are the key properties of 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 218.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-methylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 91733311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).