2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione

C25H34O4 — CID 139125647

IUPAC2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C([C@H](c2cc(O)c(C(C)(C)C)cc2O)C(C)(C)C)=CC1=O
InChIInChI=1S/C25H34O4/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/h10-13,22,26,28H,1-9H3/t22-/m0/s1
InChIKeyLHIGZXQDWNHBFZ-QFIPXVFZSA-N
MW398.54 g/mol
LogP5.58
Rot. Bonds2

About 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 139125647) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID139125647
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C([C@H](c2cc(O)c(C(C)(C)C)cc2O)C(C)(C)C)=CC1=O
InChIInChI=1S/C25H34O4/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/h10-13,22,26,28H,1-9H3/t22-/m0/s1
InChIKeyLHIGZXQDWNHBFZ-QFIPXVFZSA-N
XLogP5.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
2-tert-butyl-5-methylsulfanylbenzene-1,4-diol
CID 71342649
2-tert-butyl-5-(2-hydroxypropan-2-yl)-4-methylphenol
CID 117318718
2-tert-butyl-5-methyl-4-(3-methylbutan-2-yl)phenol
CID 58510517
2-tert-butyl-5-chloro-4-(difluoromethyl)phenol
CID 167323133
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2-tert-butyl-5-(2-hydroxypropan-2-yl)-4-methoxyphenol
CID 117349561
2,4-ditert-butyl-5-methylphenol
CID 10346
2-tert-butyl-5-(2-ethyl-3,3-dimethylbutyl)benzene-1,4-diol
CID 141276702
2-butan-2-yl-5-tert-butyl-4-chlorophenol
CID 118092252
5-butan-2-yl-2-tert-butyl-4-fluorophenol
CID 118092191

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione (CID 139125647) is 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C([C@H](c2cc(O)c(C(C)(C)C)cc2O)C(C)(C)C)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LHIGZXQDWNHBFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34O4/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/h10-13,22,26,28H,1-9H3/t22-/m0/s1.
What are the key properties of 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 398.54 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(1S)-1-(4-tert-butyl-2,5-dihydroxyphenyl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139125647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).