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80-57-9 molecular structure
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4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

ChemBase ID: 85799
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
O=C1C2C(C(C2)C(=C1)C)(C)C
Canonical SMILES:
CC1=CC(=O)C2CC1C2(C)C
InChI:
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChIKey:
DCSCXTJOXBUFGB-UHFFFAOYSA-N

Cite this record

CBID:85799 http://www.chembase.cn/molecule-85799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
IUPAC Traditional name
verbenone
Synonyms
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CAS Number
80-57-9
MDL Number
MFCD00001343
PubChem SID
162072915
PubChem CID
29025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.843767  H Acceptors
H Donor LogD (pH = 5.5) 2.238156 
LogD (pH = 7.4) 2.238156  Log P 2.238156 
Molar Refractivity 45.3663 cm3 Polarizability 17.524591 Å3
Polar Surface Area 17.07 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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