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Showing NP-Card for 3-Methyl-1-phenyl-3-pentanol (NP0337182)

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Record Information
Version2.0
Created at2024-09-11 09:41:46 UTC
Updated at2024-09-11 09:41:46 UTC
NP-MRD IDNP0337182
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-1-phenyl-3-pentanol
Description Based on a literature review very few articles have been published on 3-Methyl-1-phenyl-3-pentanol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337182 (3-Methyl-1-phenyl-3-pentanol)


  Mrv2104 05262312142D          

 13 13  0  0  0  0            999 V2000
   -0.3321   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0337182 (3-Methyl-1-phenyl-3-pentanol)

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3D SDF for NP0337182 (3-Methyl-1-phenyl-3-pentanol)

  Mrv2104 05262312142D          

 13 13  0  0  0  0            999 V2000
   -0.3321   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)(O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3

> <INCHI_KEY>
AEJRTNBCFUOSEM-UHFFFAOYNA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.275

> <EXACT_MASS>
178.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.63042400706779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-phenylpentan-3-ol

> <JCHEM_LOGP>
3.158800006666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.058834920172483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773065605916557

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
55.8109

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-phenyl-3-pentanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337182 (3-Methyl-1-phenyl-3-pentanol)
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PDB for NP0337182 (3-Methyl-1-phenyl-3-pentanol)
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      -0.620  -0.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.997  -1.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.860  -3.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.482  -3.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.757  -2.617   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.757  -1.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.997   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.997   1.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.895   2.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.997   3.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.344   3.581   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.860   3.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.344   1.514   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0337182 (3-Methyl-1-phenyl-3-pentanol)
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SMILES for NP0337182 (3-Methyl-1-phenyl-3-pentanol)
CCC(C)(O)CCC1=CC=CC=C1
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INCHI for NP0337182 (3-Methyl-1-phenyl-3-pentanol)
InChI=1/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3
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SynonymsNot Available
Chemical FormulaC12H18O
Average Mass178.2750 Da
Monoisotopic Mass178.13577 Da
IUPAC Name3-methyl-1-phenylpentan-3-ol
Traditional Name3-methyl-1-phenyl-3-pentanol
CAS Registry NumberNot Available
SMILES
CCC(C)(O)CCC1=CC=CC=C1
InChI Identifier
InChI=1/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3
InChI KeyAEJRTNBCFUOSEM-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
logP3.16ChemAxon
pKa (Strongest Acidic)15.06ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.81 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings1ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available