Showing NP-Card for Oleyl alcohol (NP0336769)

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Record Information
Version2.0
Created at2024-09-11 07:45:07 UTC
Updated at2024-09-11 07:45:08 UTC
NP-MRD IDNP0336769
Secondary Accession NumbersNone
Natural Product Identification
Common NameOleyl alcohol
DescriptionOleyl alcohol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, oleyl alcohol is considered to be a fatty alcohol lipid molecule. Oleyl alcohol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336769 (Oleyl alcohol)

  Mrv0541 02241215062D          

 19 18  0  0  0  0            999 V2000
    1.4021    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
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3D MOL for NP0336769 (Oleyl alcohol)

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3D SDF for NP0336769 (Oleyl alcohol)
  Mrv0541 02241215062D          

 19 18  0  0  0  0            999 V2000
    1.4021    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9+

> <INCHI_KEY>
ALSTYHKOOCGGFT-MDZDMXLPSA-N

> <FORMULA>
C18H36O

> <MOLECULAR_WEIGHT>
268.4778

> <EXACT_MASS>
268.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65820561923206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-en-1-ol

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
6.667361599333333

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821991913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096607371

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
87.6655

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-octadec-9-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336769 (Oleyl alcohol)
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PDB for NP0336769 (Oleyl alcohol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.617   3.849   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.003   3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.003   1.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.771   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.771  -0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.003  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.003  -3.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.617  -3.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.385  -3.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001  -3.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.385  -3.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.617  -3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.003  -3.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.003  -1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.617  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.617   0.769   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.385   1.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.001   0.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.001  -0.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0336769 (Oleyl alcohol)
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SMILES for NP0336769 (Oleyl alcohol)
CCCCCCCC\C=C\CCCCCCCCO
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INCHI for NP0336769 (Oleyl alcohol)
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9+
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View in JSmol
Synonyms
ValueSource
(9Z)-9-Octadecen-1-olHMDB
(Z)-9-Octadecen-1-olHMDB
cis-9-Octadecen-1-olHMDB
cis-9-Octadecenyl alcoholHMDB
Elaidyl alcoholHMDB
OleolHMDB
Chemical FormulaC18H36O
Average Mass268.4778 Da
Monoisotopic Mass268.27662 Da
IUPAC Name(9E)-octadec-9-en-1-ol
Traditional Name(9E)-octadec-9-en-1-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C\CCCCCCCCO
InChI Identifier
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9+
InChI KeyALSTYHKOOCGGFT-MDZDMXLPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.91ALOGPS
logP6.67ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity87.67 m³·mol⁻¹ChemAxon
Polarizability37.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000802  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOleyl alcohol  
METLIN IDNot Available
PubChem Compound5367665  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available