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Showing NP-Card for Dodecyl butyrate (NP0338570)

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Record Information
Version2.0
Created at2024-09-11 16:06:36 UTC
Updated at2024-09-11 16:06:36 UTC
NP-MRD IDNP0338570
Secondary Accession NumbersNone
Natural Product Identification
Common NameDodecyl butyrate
DescriptionDodecyl butyrate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Dodecyl butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Dodecyl butyrate is a fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338570 (Dodecyl butyrate)


  Mrv0541 05061306262D          

 18 17  0  0  0  0            999 V2000
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
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3D MOL for NP0338570 (Dodecyl butyrate)

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3D SDF for NP0338570 (Dodecyl butyrate)

  Mrv0541 05061306262D          

 18 17  0  0  0  0            999 V2000
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCOC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
JEPXJYKYHMEESP-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21125714912822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl butanoate

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
5.948101188333332

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0326196832292425

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338570 (Dodecyl butyrate)
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PDB for NP0338570 (Dodecyl butyrate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.685  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.352  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.018  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.684  -9.542   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.351  -7.232   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   14                                                       
CONECT    5    3    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   15                                                       
CONECT   14    4   16                                                       
CONECT   15   13   18                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0338570 (Dodecyl butyrate)
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SMILES for NP0338570 (Dodecyl butyrate)
CCCCCCCCCCCCOC(=O)CCC
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INCHI for NP0338570 (Dodecyl butyrate)
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Dodecyl butyric acidGenerator
1-Dodecanol, butanoateHMDB
Butanoic acid, dodecyl esterHMDB
Butyric acid, dodecyl esterHMDB
Chemical FormulaC16H32O2
Average Mass256.4241 Da
Monoisotopic Mass256.24023 Da
IUPAC Namedodecyl butanoate
Traditional Namedodecyl butanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCOC(=O)CCC
InChI Identifier
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3
InChI KeyJEPXJYKYHMEESP-UHFFFAOYSA-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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Fatty acid 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 Descriptors
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
logP6.74ALOGPS
logP5.95ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.32 m³·mol⁻¹ChemAxon
Polarizability34.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032249  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009341  
KNApSAcK IDNot Available
Chemspider ID214823  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound245572  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References