2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione

C26H36O3 — CID 165080492

IUPAC2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
SMILESC=C1C=C(C(C)(C)C)C(=O)C=C1C.CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C14H20O2.C12H16O/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-8-6-10(12(3,4)5)11(13)7-9(8)2/h7-8H,1-6H3;6-7H,1H2,2-5H3
InChIKeyVAJSJYIKXUORHU-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.13
Rot. Bonds

About 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione (PubChem CID 165080492) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
PubChem CID165080492
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
SMILESC=C1C=C(C(C)(C)C)C(=O)C=C1C.CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C14H20O2.C12H16O/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-8-6-10(12(3,4)5)11(13)7-9(8)2/h7-8H,1-6H3;6-7H,1H2,2-5H3
InChIKeyVAJSJYIKXUORHU-UHFFFAOYSA-N
XLogP6.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.13
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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Launch Full Analysis

Related Compounds

2-tert-butyl-5-[1-(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione
CID 139125644
3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane
CID 158643750
2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 19008554
2-tert-butylcyclohexa-2,5-diene-1,4-dione;ruthenium
CID 174971310
(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 121010747
5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 59831176
2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 14373787
7-tert-butyl-2H-isoquinoline-3,5,8-trione
CID 71337595
2,3,4-trimethyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 130278070
5-tert-butyl-2-methylisoindole-4,7-dione
CID 102195044
2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 10654267
2,3-dimethoxy-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one
CID 145481857

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione (CID 165080492) is 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione is C=C1C=C(C(C)(C)C)C(=O)C=C1C.CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VAJSJYIKXUORHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C12H16O/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-8-6-10(12(3,4)5)11(13)7-9(8)2/h7-8H,1-6H3;6-7H,1H2,2-5H3.
What are the key properties of 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 396.57 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 165080492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).