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Showing NP-Card for 3-methylbut-2-en-1-yl 3-methylbutanoate (NP0329296)

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Record Information
Version2.0
Created at2022-09-12 13:33:47 UTC
Updated at2022-09-12 13:33:47 UTC
NP-MRD IDNP0329296
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methylbut-2-en-1-yl 3-methylbutanoate
DescriptionButanoic acid, 3-methyl-, 3-methyl-2-butenyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-methylbut-2-en-1-yl 3-methylbutanoate is found in Callitropsis nootkatensis. Butanoic acid, 3-methyl-, 3-methyl-2-butenyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)


  Mrv1533004261501102D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.1687   -0.5714   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.4831    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    1.2424    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7002   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -0.0762   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -0.7998   -0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.2264   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.0255   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.9881   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.1444    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.8624   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -1.0552    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.5628    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -1.5817   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -0.3575   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    0.6345    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213    1.3420    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.2487    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.4541    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -0.8334   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.6407   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -1.7588    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.5579   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.4053    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.8238   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    1.0533   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.5140   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -0.6541    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -1.2264   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -2.0359    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 10 24  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
  9 22  1  0
  9 23  1  0
  5 20  1  0
  5 21  1  0
  4 19  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
M  END
Download

3D SDF for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)


  Mrv1533004261501102D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3

> <INCHI_KEY>
SXWCTQGESRWYMK-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.35953175728351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.715918039666666

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046211295972944

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.3075

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)

Download
PDB for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.621   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)
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SMILES for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)
CC(C)CC(=O)OCC=C(C)C
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INCHI for NP0329296 (3-methylbut-2-en-1-yl 3-methylbutanoate)
InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3
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View in JSmol
Synonyms
ValueSource
Butanoate, 3-methyl-, 3-methyl-2-butenyl esterGenerator
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name3-methylbut-2-en-1-yl 3-methylbutanoate
Traditional Name3-methylbut-2-en-1-yl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)OCC=C(C)C
InChI Identifier
InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3
InChI KeySXWCTQGESRWYMK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Callitropsis nootkatensisLOTUS Database
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 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
logP3.55ALOGPS
logP2.72ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.31 m³·mol⁻¹ChemAxon
Polarizability20.36 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 Compound9855586  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]