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

C25H32O4 — CID 139125644

IUPAC2-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
SMILESCC(C)(C)C1=CC(=O)C(C(C2=CC(=O)C(C(C)(C)C)=CC2=O)C(C)(C)C)=CC1=O
InChIInChI=1S/C25H32O4/c1-23(2,3)16-12-18(26)14(10-20(16)28)22(25(7,8)9)15-11-21(29)17(13-19(15)27)24(4,5)6/h10-13,22H,1-9H3
InChIKeyUOLSFNXIXDHBNX-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.75
Rot. Bonds2

About 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

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 (PubChem CID 139125644) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID139125644
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name2-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
SMILESCC(C)(C)C1=CC(=O)C(C(C2=CC(=O)C(C(C)(C)C)=CC2=O)C(C)(C)C)=CC1=O
InChIInChI=1S/C25H32O4/c1-23(2,3)16-12-18(26)14(10-20(16)28)22(25(7,8)9)15-11-21(29)17(13-19(15)27)24(4,5)6/h10-13,22H,1-9H3
InChIKeyUOLSFNXIXDHBNX-UHFFFAOYSA-N
XLogP4.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione
CID 139125647
2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
CID 165080492
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
2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 136857614
(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 121010747
2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 14536426
2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 14373787
7-tert-butyl-2H-isoquinoline-3,5,8-trione
CID 71337595
5-tert-butyl-2-methylisoindole-4,7-dione
CID 102195044
2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 54384816
2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1=CC(=O)C(C(C2=CC(=O)C(C(C)(C)C)=CC2=O)C(C)(C)C)=CC1=O.
What is the InChIKey of 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?
The InChIKey is UOLSFNXIXDHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-23(2,3)16-12-18(26)14(10-20(16)28)22(25(7,8)9)15-11-21(29)17(13-19(15)27)24(4,5)6/h10-13,22H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 396.53 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139125644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).