CAS 73543-67-6|(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid|α-dimorphecolic|(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid|9(S)-HODE|(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid|9(S)...

General Information

Structure

Molecular Formula

C₁₈H₃₂O₃

Molecular Mass

296.44488

Exact Mass

296.23514488

Charge

InChI

InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

InChIKey

NPDSHTNEKLQQIJ-UINYOVNOSA-N

Canonic Smiles

CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O

Isomeric Smiles

O=C(O)CCCCCCC[C@@H](/C=C/C=C\CCCCC)O

Calculated Properties

JChem

LogD (pH = 7.4)

2.53

LogD (pH = 5.5)

4.31

Log P

5.19

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

4.68

Polar Surface Area

57.53

Polarizability

37.42

Molar Refractivity

90.03

LOG S

-5.80

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

Synonyms

(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid(9S)-Hydroxyoctadecadienoic acid(9S)-Hydroxyoctadecadinoiec acid9(S)-HODE9(S)-HODE9R-hydroxy-10E,12Z-octadecadienoic acid9(R)-HODE9R-HODE

IUPAC Traditional name

α-dimorphecolic 9(S)-hode 9(R)-hode

Names and Identifiers

Registration numbers

PubChem SID

9944377316096838514718380223444015

PubChem CID

531283016061059

MetaboLights Database