Molecule

ID:2691

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₀O
Molecular Mass
238.4088
Exact Mass
238.22966558
Charge
0
InChI
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4+,7-6+
InChIKey
CIVIWCVVOFNUST-YTXTXJHMSA-N
Canonic Smiles
CCC/C=C/C=C/CCCCCCCCCO
Isomeric Smiles
CCC/C=C/C=C/CCCCCCCCCO
Calculated Properties
JChem
Acid pKa
16.843943
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.4163027
LogD (pH = 7.4)
5.4163027
Log P
5.4163027
Molar Refractivity
79.5801
Polarizability
30.395466
Polar Surface Area
20.23
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.38
LOG S
-6.05
Solubility (Water)
2.10e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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