Molecule

ID:2022

General Information

Structure

MolImage

Molecular Formula

C₁₀H₂₀O

Molecular Mass

156.2652

Exact Mass

156.15141526

Charge

0

InChI

InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1

InChIKey

XSNQECSCDATQEL-SECBINFHSA-N

Canonic Smiles

C=C[C@H](CCCC(O)(C)C)C

Isomeric Smiles

C[C@@H](CCCC(C)(C)O)C=C

Calculated Properties

JChem

Acid pKa

18.530762

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.8192108

LogD (pH = 7.4)

2.8192108

Log P

2.8192108

Molar Refractivity

49.5876

Polarizability

19.548393

Polar Surface Area

20.23

Rotatable Bonds

5

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.3

LOG S

-3.19

Solubility (Water)

1.02e-01 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