Np mrd loader

Showing NP-Card for 3-Methylbutyl dodecanoate (NP0337508)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 11:09:48 UTC
Updated at2024-09-11 11:09:49 UTC
NP-MRD IDNP0337508
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylbutyl dodecanoate
Description3-Methylbutyl dodecanoate, also known as isoamyl laurate or isopentyl lauric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. A fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. 3-Methylbutyl dodecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Methylbutyl dodecanoate is a beer, brandy, and fatty tasting compound. 3-Methylbutyl dodecanoate was first documented in 2007 (PMID: 17625272). Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337508 (3-Methylbutyl dodecanoate)


  Mrv0541 05061309452D          

 19 18  0  0  0  0            999 V2000
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  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
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
Download

3D MOL for NP0337508 (3-Methylbutyl dodecanoate)

Download
3D SDF for NP0337508 (3-Methylbutyl dodecanoate)

  Mrv0541 05061309452D          

 19 18  0  0  0  0            999 V2000
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  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
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3

> <INCHI_KEY>
FVKRIDSRWFEQME-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04218383274009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl dodecanoate

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
6.235120284666667

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032747581683913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.87089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337508 (3-Methylbutyl dodecanoate)
Download
PDB for NP0337508 (3-Methylbutyl dodecanoate)
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      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.095  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.762  -8.208   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.762  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    1    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   17                                                       
CONECT   14   15   16                                                       
CONECT   15   14   19                                                       
CONECT   16    2    3   14                                                  
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

Download
3D PDB for NP0337508 (3-Methylbutyl dodecanoate)
Download
SMILES for NP0337508 (3-Methylbutyl dodecanoate)
CCCCCCCCCCCC(=O)OCCC(C)C
Download
INCHI for NP0337508 (3-Methylbutyl dodecanoate)
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
Isoamyl laurateChEBI
Isopentyl laurateChEBI
Isoamyl lauric acidGenerator
Isopentyl lauric acidGenerator
3-Methylbutyl dodecanoic acidGenerator
Dodecanoic acid, 3-methylbutyl esterHMDB
FEMA 2077HMDB
Iso-amyl N-dodecanoateHMDB
Isoamyl dodecanoateHMDB
Isopentyl dodecanoateHMDB
Isopentyl dodecylateHMDB
Lauric acid, isopentyl esterHMDB
Lauric acid, isopentyl ester (8ci)HMDB
Chemical FormulaC17H34O2
Average Mass270.4507 Da
Monoisotopic Mass270.25588 Da
IUPAC Name3-methylbutyl dodecanoate
Traditional Name3-methylbutyl dodecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
InChI KeyFVKRIDSRWFEQME-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 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
    • 

  • 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
logP6.71ALOGPS
logP6.24ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity81.87 m³·mol⁻¹ChemAxon
Polarizability36.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037372  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016405  
KNApSAcK IDNot Available
Chemspider ID55315  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61386  
PDB IDNot Available
ChEBI ID87343  
Good Scents IDNot Available
References
General References
  1. Varma MN, Madras G: Synthesis of isoamyl laurate and isoamyl stearate in supercritical carbon dioxide. Appl Biochem Biotechnol. 2007 Apr;141(1):139-48. doi: 10.1007/s12010-007-9216-2. [PubMed:17625272  ]