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526-86-3 molecular structure
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2,3-dimethylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 180098
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
C1(=O)C(=C(C(=O)C=C1)C)C
Canonical SMILES:
CC1=C(C)C(=O)C=CC1=O
InChI:
InChI=1S/C8H8O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,1-2H3
InChIKey:
AIACLXROWHONEE-UHFFFAOYSA-N

Cite this record

CBID:180098 http://www.chembase.cn/molecule-180098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2,3-dimethylcyclohexa-2,5-diene-1,4-dione
Synonyms
2,3-Dimethylquinone
CAS Number
526-86-3
PubChem SID
164236008
PubChem CID
10688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB83951 external link Add to cart
PubChem 10688 external link
Data Source Data ID Price
Chemik
CHB83951 external link Add to cart Please log in.
Data Source Data ID
PubChem 10688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8152148  LogD (pH = 7.4) 1.8152148 
Log P 1.8152148  Molar Refractivity 39.743 cm3
Polarizability 14.400556 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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