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6902-91-6 molecular structure
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(3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one

ChemBase ID: 306289
Molecular Formular: C15H22O
Molecular Mass: 218.33458
Monoisotopic Mass: 218.16706532
SMILES and InChIs

SMILES:
C1CC(=CCC(=C(C)C)C(=O)CC(=C1)C)C
Canonical SMILES:
CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C
InChI:
InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+
InChIKey:
CAULGCQHVOVVRN-SWZPTJTJSA-N

Cite this record

CBID:306289 http://www.chembase.cn/molecule-306289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one
IUPAC Traditional name
(3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one
Synonyms
Germacrone
CAS Number
6902-91-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03094
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.772755  H Acceptors
H Donor LogD (pH = 5.5) 4.110652 
LogD (pH = 7.4) 4.110652  Log P 4.110652 
Molar Refractivity 71.782 cm3 Polarizability 27.021826 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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