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4299-57-4 molecular structure
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2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

ChemBase ID: 129016
Molecular Formular: C53H80O2
Molecular Mass: 749.2011
Monoisotopic Mass: 748.6158318
SMILES and InChIs

SMILES:
CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C
Canonical SMILES:
C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C(=C(C1=O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C
InChI:
InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+
InChIKey:
FKUYMLZIRPABFK-IQSNHBBHSA-N

Cite this record

CBID:129016 http://www.chembase.cn/molecule-129016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
plastoquinone-9
Synonyms
Plastoquinone
CAS Number
4299-57-4
PubChem SID
162223318
PubChem CID
6433402
5375177
Wikipedia Title
Plastoquinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 16.703625  LogD (pH = 7.4) 16.703625 
Log P 16.703625  Molar Refractivity 253.7225 cm3
Polarizability 95.3664 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds 26  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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