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Showing NP-Card for isododecane (NP0295804)

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Record Information
Version2.0
Created at2022-09-10 05:00:21 UTC
Updated at2022-09-10 05:00:21 UTC
NP-MRD IDNP0295804
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisododecane
Description2,2,4,6,6-Pentamethylheptane, also known as PMH CPD, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,2,4,6,6-Pentamethylheptane is possibly neutral. isododecane is found in Tuber borchii. A branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295804 (isododecane)


  Mrv1533004241510272D          

 12 11  0  0  0  0            999 V2000
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  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
M  END
Download

3D MOL for NP0295804 (isododecane)

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -0.0993    1.5400    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.1079    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -0.1076   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.1577   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.6763    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -0.3609   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    1.5560    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.4218   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -0.4313   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -1.2219    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -1.2838   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    0.8688   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    1.9839    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    1.7000    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    2.2120   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -0.4827    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    0.4969   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -1.1736   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.0764    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -0.7247    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -1.6838    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.3258   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    0.3667   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -0.4181   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.9388    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    2.2494   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.5248    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -1.4566   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.1634   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -2.3112    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -0.9089    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.0446    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.6490   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -2.2601   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -1.3424   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.5395   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.6192   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    1.3363    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END
Download

3D SDF for NP0295804 (isododecane)


  Mrv1533004241510272D          

 12 11  0  0  0  0            999 V2000
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  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
M  END
> <DATABASE_ID>
NP0295804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(C)(C)C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3

> <INCHI_KEY>
VKPSKYDESGTTFR-UHFFFAOYSA-N

> <FORMULA>
C12H26

> <MOLECULAR_WEIGHT>
170.34

> <EXACT_MASS>
170.203450837

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
23.21616214725211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,4,6,6-pentamethylheptane

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.036858086666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
56.60519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,4,6,6-pentamethylheptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0295804 (isododecane)

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PDB for NP0295804 (isododecane)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.461  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357  -5.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.897  -3.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0295804 (isododecane)
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SMILES for NP0295804 (isododecane)
CC(CC(C)(C)C)CC(C)(C)C
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INCHI for NP0295804 (isododecane)
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
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Synonyms
ValueSource
PMH CPDMeSH
Chemical FormulaC12H26
Average Mass170.3400 Da
Monoisotopic Mass170.20345 Da
IUPAC Name2,2,4,6,6-pentamethylheptane
Traditional Name2,2,4,6,6-pentamethylheptane
CAS Registry NumberNot Available
SMILES
CC(CC(C)(C)C)CC(C)(C)C
InChI Identifier
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
InChI KeyVKPSKYDESGTTFR-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
Tuber borchiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentBranched alkanes  
Alternative ParentsNot Available
Substituents
  • Branched alkane
    • 

  • 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
logP6.12ALOGPS
logP5.04ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.61 m³·mol⁻¹ChemAxon
Polarizability23.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 Compound26058  
PDB IDNot Available
ChEBI ID77509  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]