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Showing NP-Card for Dimethylbenzyl carbinyl hexanoate (NP0338387)

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Record Information
Version2.0
Created at2024-09-11 15:11:53 UTC
Updated at2024-09-11 15:11:53 UTC
NP-MRD IDNP0338387
Secondary Accession NumbersNone
Natural Product Identification
Common NameDimethylbenzyl carbinyl hexanoate
DescriptionDimethylbenzyl carbinyl hexanoate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Dimethylbenzyl carbinyl hexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Dimethylbenzyl carbinyl hexanoate is a herbal tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338387 (Dimethylbenzyl carbinyl hexanoate)


  Mrv0541 02241220472D          

 18 18  0  0  0  0            999 V2000
    5.4220   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -3.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -3.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -5.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -5.3699    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
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3D MOL for NP0338387 (Dimethylbenzyl carbinyl hexanoate)

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3D SDF for NP0338387 (Dimethylbenzyl carbinyl hexanoate)

  Mrv0541 02241220472D          

 18 18  0  0  0  0            999 V2000
    5.4220   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -3.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -3.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -5.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -5.3699    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3

> <INCHI_KEY>
IRKDZQZMTAKZKQ-UHFFFAOYSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.3606

> <EXACT_MASS>
248.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.711050367189024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-yl hexanoate

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.667076198999999

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049790872894254

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
74.26730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-phenylpropan-2-yl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338387 (Dimethylbenzyl carbinyl hexanoate)
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PDB for NP0338387 (Dimethylbenzyl carbinyl hexanoate)
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  C   UNK     0      10.121  -9.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.787  -8.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454  -9.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.120  -8.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.786  -9.254   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453  -8.484   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.453  -6.944   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.119  -9.254   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.785  -8.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.015  -9.818   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.555  -7.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.548  -7.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.882  -8.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.216  -7.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.549  -8.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.549 -10.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.216 -10.794   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.882 -10.024   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0338387 (Dimethylbenzyl carbinyl hexanoate)
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SMILES for NP0338387 (Dimethylbenzyl carbinyl hexanoate)
CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1
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INCHI for NP0338387 (Dimethylbenzyl carbinyl hexanoate)
InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3
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Synonyms
ValueSource
Dimethylbenzyl carbinyl hexanoic acidGenerator
Hexanoic acid, 1,1-dimethyl-2-phenylethyl esterHMDB
2-Methyl-1-phenylpropan-2-yl hexanoic acidGenerator
Chemical FormulaC16H24O2
Average Mass248.3606 Da
Monoisotopic Mass248.17763 Da
IUPAC Name2-methyl-1-phenylpropan-2-yl hexanoate
Traditional Name2-methyl-1-phenylpropan-2-yl hexanoate
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3
InChI KeyIRKDZQZMTAKZKQ-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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropanes  
Direct ParentPhenylpropanes  
Alternative Parents
Substituents
  • Phenylpropane
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP5.19ALOGPS
logP4.67ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity74.27 m³·mol⁻¹ChemAxon
Polarizability29.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032228  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009307  
KNApSAcK IDNot Available
Chemspider ID30776940  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587848  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available