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Showing NP-Card for 7-Methyl-3-methylene-1-octanol (NP0057269)

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Record Information
Version2.0
Created at2022-04-28 02:45:30 UTC
Updated at2022-04-28 02:45:30 UTC
NP-MRD IDNP0057269
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Methyl-3-methylene-1-octanol
DescriptionSCHEMBL11636868 belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 7-Methyl-3-methylene-1-octanol is found in Bupleurum fruticosum , Bupleurum linearifolium and Bupleurum salicifolium. SCHEMBL11636868 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057269 (7-Methyl-3-methylene-1-octanol)


  Mrv1533004171503072D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0057269 (7-Methyl-3-methylene-1-octanol)

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
    1.8118   -1.3646   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.3230   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    0.1094   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.0585    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    0.8572    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.3585   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -0.2705   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    0.4331   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    0.4095    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2078   -1.0142    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    1.0915    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -1.8962   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.7275   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1801   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -0.5209   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.9886    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.4056    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.0590    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.1999    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.4169   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.2221   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.3415   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -0.1334   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.4856   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    0.9267    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.4334    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.5992    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.0429    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    1.4136    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    2.0247    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    0.4481    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
  9 25  1  1
 11 29  1  0
 11 30  1  0
 11 31  1  0
  8 23  1  0
  8 24  1  0
  7 21  1  0
  7 22  1  0
  6 19  1  0
  6 20  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
M  END
Download

3D SDF for NP0057269 (7-Methyl-3-methylene-1-octanol)


  Mrv1533004171503072D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057269

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3

> <INCHI_KEY>
XVHWVIJKRDQEME-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.269

> <EXACT_MASS>
156.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.167050916970684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-3-methylideneoctan-1-ol

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.8099889876666664

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.03586899035998

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9083109036165444

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4136

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-3-methylideneoctan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0057269 (7-Methyl-3-methylene-1-octanol)

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PDB for NP0057269 (7-Methyl-3-methylene-1-octanol)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0057269 (7-Methyl-3-methylene-1-octanol)
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SMILES for NP0057269 (7-Methyl-3-methylene-1-octanol)
CC(C)CCCC(=C)CCO
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INCHI for NP0057269 (7-Methyl-3-methylene-1-octanol)
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H20O
Average Mass156.2690 Da
Monoisotopic Mass156.15142 Da
IUPAC Name7-methyl-3-methylideneoctan-1-ol
Traditional Name7-methyl-3-methylideneoctan-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(=C)CCO
InChI Identifier
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3
InChI KeyXVHWVIJKRDQEME-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bupleurum fruticosumPlant
Bupleurum linearifoliumPlant
Bupleurum salicifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP3.33ALOGPS
logP2.81ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.04ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.41 m³·mol⁻¹ChemAxon
Polarizability20.17 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 Compound22764431  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available