NP-MRD: Showing NP-Card for 2-Methyl-2-phenyl-undecane (NP0136245)

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Record Information

Version

2.0

Created at

2022-05-12 15:09:32 UTC

Updated at

2022-05-12 15:09:32 UTC

NP-MRD ID

NP0136245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Methyl-2-phenyl-undecane

Description

2-Methyl-2-phenyl-undecane, also known as (1,1-dimethyldecyl)benzene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-2-phenyl-undecane is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

9794112
  Mrv1652304062013022D          

 36 36  0  0  0  0            999 V2000
    2.4751    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    1.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    2.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.5201   -0.2375    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    0.5850   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.9274   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    1.8932    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -0.2348   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.9879   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.6342   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -2.1965    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -0.2240    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    0.3599    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.0687    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.2541    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.7006    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.0166   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -1.2110    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.2984    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.2359    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -0.0861   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    1.3753   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.4793   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.6738    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.2150   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.9850    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.9261   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.4398   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.3152   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.9008   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -2.2796   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.9846    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -2.8931    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.7313   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    0.2257    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    1.5214    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    1.8127    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.8403   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.4356   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9 14  1  0
 14 13  2  0
  9  6  1  0
  6  7  1  0
  6  8  1  0
  6  5  1  0
  5  2  1  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
 13 12  1  0
 12 34  1  0
 11 33  1  0
 10 32  1  0
 14 36  1  0
 13 35  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  5 24  1  0
  5 25  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
M  END

9794112
  Mrv1652304062013022D          

 36 36  0  0  0  0            999 V2000
    2.4751    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    1.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    2.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H22/c1-13(2,3)11-14(4,5)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3

> <INCHI_KEY>
CQMDBLRKZWOZIW-UHFFFAOYSA-N

> <FORMULA>
C14H22

> <MOLECULAR_WEIGHT>
190.3245

> <EXACT_MASS>
190.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.910269754198815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,4,4-trimethylpentan-2-yl)benzene

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
4.994505633

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.949600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4,4-trimethylpentan-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 9794112                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       4.620   0.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   2.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -1.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   0.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   3.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   4.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   1.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286  -1.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954  -1.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.286  -3.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954  -3.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  -4.132   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.294   2.925   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.680   1.862   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.160  -0.467   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.115   0.488   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.160   1.443   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       3.080   1.443   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.125   0.488   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.080  -0.467   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       7.765   2.741   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       8.114   4.046   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.897   0.987   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.201   0.638   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.551   1.942   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.011   4.609   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.706   4.959   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.357   3.655   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.810   4.395   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.460  -1.344   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.781  -1.344   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.460  -3.839   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.781  -3.839   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.620  -5.087   0.000  0.00  0.00           H+0
CONECT    1    3    4    5    6                                             
CONECT    2    3    7    8    9                                             
CONECT    3    1    2   15   16                                             
CONECT    4    1   10   11                                                  
CONECT    5    1   17   18   19                                             
CONECT    6    1   20   21   22                                             
CONECT    7    2   23   24   31                                             
CONECT    8    2   28   29   30                                             
CONECT    9    2   25   26   27                                             
CONECT   10    4   12   32                                                  
CONECT   11    4   13   33                                                  
CONECT   12   10   14   34                                                  
CONECT   13   11   14   35                                                  
CONECT   14   12   13   36                                                  
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27    9                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    7                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

View in JSmol

Synonyms

Value	Source
(1,1-Dimethyldecyl)benzene	HMDB
2-Methyl-2-phenylundecane	HMDB

Chemical Formula

C₁₄H₂₂

Average Mass

190.3245 Da

Monoisotopic Mass

190.17215 Da

IUPAC Name

(2,4,4-trimethylpentan-2-yl)benzene

Traditional Name

(2,4,4-trimethylpentan-2-yl)benzene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C14H22/c1-13(2,3)11-14(4,5)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3

InChI Key

CQMDBLRKZWOZIW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.99	ALOGPS
logP	4.99	ChemAxon
logS	-5.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.95 m³·mol⁻¹	ChemAxon
Polarizability	23.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013820

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9794112

PDB ID

Not Available

ChEBI ID

89191

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Methyl-2-phenyl-undecane (NP0136245)

MOL for NP0136245 (2-Methyl-2-phenyl-undecane)

3D MOL for NP0136245 (2-Methyl-2-phenyl-undecane)

3D SDF for NP0136245 (2-Methyl-2-phenyl-undecane)

3D-SDF for NP0136245 (2-Methyl-2-phenyl-undecane)

PDB for NP0136245 (2-Methyl-2-phenyl-undecane)

3D PDB for NP0136245 (2-Methyl-2-phenyl-undecane)

SMILES for NP0136245 (2-Methyl-2-phenyl-undecane)

INCHI for NP0136245 (2-Methyl-2-phenyl-undecane)

Structure for NP0136245 (2-Methyl-2-phenyl-undecane)

3D Structure for NP0136245 (2-Methyl-2-phenyl-undecane)