Molecule

ID:85646

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂O
Molecular Mass
206.32388
Exact Mass
206.16706532
Charge
0
InChI
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3
InChIKey
JRJBVWJSTHECJK-UHFFFAOYSA-N
Canonic Smiles
CC1=CCCC(C1/C=C(/C(=O)C)\C)(C)C
Isomeric Smiles
O=C(/C(=C/C1C(=CCCC1(C)C)C)/C)C
Calculated Properties
JChem
Acid pKa
19.700863
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.714832
LogD (pH = 7.4)
3.714832
Log P
3.714832
Molar Refractivity
66.4458
Polarizability
25.408705
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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