Np mrd loader

Showing NP-Card for 2-Methylbutyl 3-methyl-2-butenoate (NP0338637)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 16:34:35 UTC
Updated at2024-09-11 16:34:35 UTC
NP-MRD IDNP0338637
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylbutyl 3-methyl-2-butenoate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)


  Mrv2104 05262319062D          

 12 11  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)

Download
3D SDF for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)

  Mrv2104 05262319062D          

 12 11  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)COC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-5-9(4)7-12-10(11)6-8(2)3/h6,9H,5,7H2,1-4H3

> <INCHI_KEY>
CEVOEEDUEYZGMY-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.273512199200958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylbutyl 3-methylbut-2-enoate

> <JCHEM_LOGP>
3.2310427893333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.800939440191011

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.361200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutyl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)
Download
PDB for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)
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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -0.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1    9                                                       
CONECT    6    8   10                                                       
CONECT    7    9   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5    7                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)
Download
SMILES for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)
CCC(C)COC(=O)C=C(C)C
Download
INCHI for NP0338637 (2-Methylbutyl 3-methyl-2-butenoate)
InChI=1/C10H18O2/c1-5-9(4)7-12-10(11)6-8(2)3/h6,9H,5,7H2,1-4H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name2-methylbutyl 3-methylbut-2-enoate
Traditional Name2-methylbutyl 3-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CCC(C)COC(=O)C=C(C)C
InChI Identifier
InChI=1/C10H18O2/c1-5-9(4)7-12-10(11)6-8(2)3/h6,9H,5,7H2,1-4H3
InChI KeyCEVOEEDUEYZGMY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.23ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.36 m³·mol⁻¹ChemAxon
Polarizability20.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available