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357650-26-1 molecular structure
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(2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one

ChemBase ID: 129040
Molecular Formular: C11H18O
Molecular Mass: 166.26002
Monoisotopic Mass: 166.1357652
SMILES and InChIs

SMILES:
O=C(/C(=C(/C)\C(C)C)/C)/C=C/C
Canonical SMILES:
C/C=C/C(=O)/C(=C(\C(C)C)/C)/C
InChI:
InChI=1S/C11H18O/c1-6-7-11(12)10(5)9(4)8(2)3/h6-8H,1-5H3/b7-6+,10-9-
InChIKey:
QWRGOHMKGNCVAC-KQHSAVHASA-N

Cite this record

CBID:129040 http://www.chembase.cn/molecule-129040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one
IUPAC Traditional name
pomarose
Synonyms
Pomarose
CAS Number
357650-26-1
PubChem SID
162223341
PubChem CID
11030204
Chemspider ID
9205378
Wikipedia Title
Pomarose

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) 3.7626352  LogD (pH = 7.4) 3.7626352 
Log P 3.7626352  Molar Refractivity 54.6259 cm3
Polarizability 20.609564 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Boiling Point
236.2°C expand Show data source
Density
0.855 g/cm3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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