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Showing NP-Card for 1-Ethylhexyl tiglate (NP0336957)

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Record Information
Version2.0
Created at2024-09-11 08:35:48 UTC
Updated at2024-09-11 08:35:48 UTC
NP-MRD IDNP0336957
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Ethylhexyl tiglate
Description1-Ethylhexyl tiglate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 1-Ethylhexyl tiglate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336957 (1-Ethylhexyl tiglate)


  Mrv2104 05262311082D          

 15 14  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0336957 (1-Ethylhexyl tiglate)

Download
3D SDF for NP0336957 (1-Ethylhexyl tiglate)

  Mrv2104 05262311082D          

 15 14  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CC)OC(=O)C(\C)=C/C

> <INCHI_IDENTIFIER>
InChI=1/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6-

> <INCHI_KEY>
LMBAQNNBRWRROG-WDZFZDKYNA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.333

> <EXACT_MASS>
212.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.984750062154426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
4.846493930333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.850053834846069

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.10950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
octan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336957 (1-Ethylhexyl tiglate)
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PDB for NP0336957 (1-Ethylhexyl tiglate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.279  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.278  -6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.946  -1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4   11                                                            
CONECT    5    1    8                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12                                                       
CONECT   11    4    6   13                                                  
CONECT   12    7   10   15                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0336957 (1-Ethylhexyl tiglate)
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SMILES for NP0336957 (1-Ethylhexyl tiglate)
CCCCCC(CC)OC(=O)C(\C)=C/C
Download
INCHI for NP0336957 (1-Ethylhexyl tiglate)
InChI=1/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6-
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Synonyms
ValueSource
1-Ethylhexyl tiglic acidGenerator
Chemical FormulaC13H24O2
Average Mass212.3330 Da
Monoisotopic Mass212.17763 Da
IUPAC Nameoctan-3-yl (2Z)-2-methylbut-2-enoate
Traditional Nameoctan-3-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CCCCCC(CC)OC(=O)C(\C)=C/C
InChI Identifier
InChI=1/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6-
InChI KeyLMBAQNNBRWRROG-WDZFZDKYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP4.85ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity64.11 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References