NP-MRD: Showing NP-Card for 9,10-Epoxyoctadecanoic acid (NP0044373)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-02-14 20:49:31 UTC

Updated at

2022-03-10 22:17:50 UTC

NP-MRD ID

NP0044373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10-Epoxyoctadecanoic acid

Description

(9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid, also known as (9R,10S)-18-hydroxy-9,10-epoxystearic acid or 18-hydroxy-(9R,10S)-epoxy-octadecanoic acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 9,10-Epoxyoctadecanoic acid is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
    5.7601   -1.7501    2.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -1.8818    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425   -2.3974    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -1.4689    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -0.9589    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.5545   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.5280   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    0.9404   -2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.4799   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.7023   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.3023   -0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5425    2.7290   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    2.7642    0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5676    1.4741    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.7063    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    0.3236   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.4293   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -1.6902   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -2.3811   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -1.5547    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998   -1.2061    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -0.4323    1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -2.2385    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -2.2714   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -0.5984   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.0547    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -1.7474    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -1.4634   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.2598    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    0.1623   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.3521   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    1.7286   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.0364   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.7804   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    0.6966   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.4734   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    3.4193   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    4.4303   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    3.5279    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    1.6626    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.7664    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.2884    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -0.2463    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.3411   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    1.1766   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -0.5893   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.2379   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -1.5175    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.3983   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.5249   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -3.3863    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094   -2.2106   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -0.6971   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -2.1116    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -0.6462    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679    0.3187    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 11 13  1  0
 13 39  1  1
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 11 38  1  6
 10 36  1  0
 10 37  1  0
  9 34  1  0
  9 35  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
  6 28  1  0
  6 29  1  0
  5 26  1  0
  5 27  1  0
  4 24  1  0
  4 25  1  0
  3 23  1  0
M  END


  Mrv1652306222023412D          

 24 24  0  0  1  0            999 V2000
   -1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    0.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  6  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CCCCCCCCO)O[C@]1([H])CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17+/m0/s1

> <INCHI_KEY>
ITTPZDMHCNGAGQ-DLBZAZTESA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.466

> <EXACT_MASS>
314.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17628482464673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.409122929333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325459304675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9895917433237216

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
87.73519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -2.461  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.461  -8.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.795  -8.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.795 -10.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.206  -3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.312   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.128 -11.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.976  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.646  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.128 -12.677   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.979   0.206   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.646  -2.104   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.694  -2.296   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.578   0.924   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    1    8                                                       
CONECT    5    3    9                                                       
CONECT    6    3   10                                                       
CONECT    7    2   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   17   22   23                                             
CONECT   17   13   16   22   24                                             
CONECT   18   14   20   21                                                  
CONECT   19   15                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   16   17                                                       
CONECT   23   16                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
(9R,10S)-18-Hydroxy-9,10-epoxystearic acid	ChEBI
18-Hydroxy-(9R,10S)-9,10-epoxystearic acid	ChEBI
18-Hydroxy-(9R,10S)-epoxy-octadecanoic acid	ChEBI
(9R,10S)-18-Hydroxy-9,10-epoxystearate	Generator
18-Hydroxy-(9R,10S)-9,10-epoxystearate	Generator
18-Hydroxy-(9R,10S)-epoxy-octadecanoate	Generator
(9R,10S)-9,10-Epoxy-18-hydroxyoctadecanoate	Generator
18-Hydroxy-9,10-epoxyoctadecanoic acid	HMDB
18-Hydroxy-9,10-epoxystearic acid	HMDB
3-(8-Hydroxyoctyl)-2-oxiraneoctanoic acid	HMDB
9,10-Epoxy-18-hydroxyoctadecanoic acid	HMDB
9,10-Epoxy-18-hydroxystearate	HMDB
9,10-Epoxyoctadecanoic acid	HMDB
9R,10S-Epoxy-18-hydroxystearate	HMDB
omega-Hydroxy-9,10-epoxystearic acid	HMDB
ω-Hydroxy-9,10-epoxystearic acid	HMDB

Chemical Formula

C₁₈H₃₄O₄

Average Mass

314.4660 Da

Monoisotopic Mass

314.24571 Da

IUPAC Name

8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

Traditional Name

8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

CAS Registry Number

154966-80-0

SMILES

[H][C@@]1(CCCCCCCCO)O[C@]1([H])CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17+/m0/s1

InChI Key

ITTPZDMHCNGAGQ-DLBZAZTESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	CannabisDB	Not Available
Prunus avium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000003 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.33	ALOGPS
logP	4.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	39.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon