Molecule

ID:4566

General Information
Structure
Molecular Formula
C₁₅H₂₀O₄
Molecular Mass
264.3169
Exact Mass
264.13615912
Charge
0
InChI
InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6+,15-8+
InChIKey
WRPMDTWVLJJHMV-KHOBFWCSSA-N
Canonic Smiles
O=CCCC/C=C(\CC/C=C(\CCC=O)/C=O)/C=O
Isomeric Smiles
O=CCCC/C=C(\CC/C=C(\CCC=O)/C=O)/C=O
Calculated Properties
JChem
Acid pKa
14.247104
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1144345
LogD (pH = 7.4)
1.1144344
Log P
1.1144345
Molar Refractivity
75.476
Polarizability
28.174757
Polar Surface Area
68.28
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.1
LOG S
-4.2
Solubility (Water)
1.66e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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