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Showing NP-Card for 2,6-Dimethyl-6-hepten-1-ol (NP0337038)

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Record Information
Version2.0
Created at2024-09-11 09:00:00 UTC
Updated at2024-09-11 09:00:01 UTC
NP-MRD IDNP0337038
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-Dimethyl-6-hepten-1-ol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)


  Mrv2104 05262311322D          

 10  9  0  0  0  0            999 V2000
   -1.4020   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  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  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)

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3D SDF for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)

  Mrv2104 05262311322D          

 10  9  0  0  0  0            999 V2000
   -1.4020   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  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  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)CCCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3

> <INCHI_KEY>
GUIBQTSZYLPXBH-UHFFFAOYNA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.242

> <EXACT_MASS>
142.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13751062777095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylhept-6-en-1-ol

> <JCHEM_LOGP>
2.443374052666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41831651237678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.741028357486396

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.7356

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-6-hepten-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)
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PDB for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)
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      -2.617  -0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.385   0.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.385   0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.385   2.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.385  -2.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.617  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.003  -2.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.617  -0.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.003   0.768   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)
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SMILES for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)
CC(CO)CCCC(C)=C
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INCHI for NP0337038 (2,6-Dimethyl-6-hepten-1-ol)
InChI=1/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3
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SynonymsNot Available
Chemical FormulaC9H18O
Average Mass142.2420 Da
Monoisotopic Mass142.13577 Da
IUPAC Name2,6-dimethylhept-6-en-1-ol
Traditional Name2,6-dimethyl-6-hepten-1-ol
CAS Registry NumberNot Available
SMILES
CC(CO)CCCC(C)=C
InChI Identifier
InChI=1/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3
InChI KeyGUIBQTSZYLPXBH-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
logP2.44ChemAxon
pKa (Strongest Acidic)17.42ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.74 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available