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Showing NP-Card for (2xi,4xi)-2,4-Dimethyl-1-hexanol (NP0336409)

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Record Information
Version2.0
Created at2024-09-11 06:08:16 UTC
Updated at2024-09-11 06:08:17 UTC
NP-MRD IDNP0336409
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2xi,4xi)-2,4-Dimethyl-1-hexanol
Description Based on a literature review very few articles have been published on (2xi,4xi)-2,4-Dimethyl-1-hexanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)


  Mrv2104 05262308402D          

  9  8  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
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -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
   -0.2211   -1.4289    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
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)

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3D SDF for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)

  Mrv2104 05262308402D          

  9  8  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
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -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
   -0.2211   -1.4289    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
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(C)CO

> <INCHI_IDENTIFIER>
InChI=1/C8H18O/c1-4-7(2)5-8(3)6-9/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
GDRBQWCGBCJTLB-UHFFFAOYNA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.772293271027493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylhexan-1-ol

> <JCHEM_LOGP>
2.346451198666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.374307612754905

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7602778501810041

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.3571

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylhexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)
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PDB for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)
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      -1.746  -0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.921  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.588  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    1    7                                                       
CONECT    5    7    8                                                       
CONECT    6    8    9                                                       
CONECT    7    2    4    5                                                  
CONECT    8    3    5    6                                                  
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)
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SMILES for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)
CCC(C)CC(C)CO
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INCHI for NP0336409 ((2xi,4xi)-2,4-Dimethyl-1-hexanol)
InChI=1/C8H18O/c1-4-7(2)5-8(3)6-9/h7-9H,4-6H2,1-3H3
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SynonymsNot Available
Chemical FormulaC8H18O
Average Mass130.2310 Da
Monoisotopic Mass130.13577 Da
IUPAC Name2,4-dimethylhexan-1-ol
Traditional Name2,4-dimethylhexan-1-ol
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)CO
InChI Identifier
InChI=1/C8H18O/c1-4-7(2)5-8(3)6-9/h7-9H,4-6H2,1-3H3
InChI KeyGDRBQWCGBCJTLB-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
logP2.35ChemAxon
pKa (Strongest Acidic)17.37ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability16.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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