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Showing NP-Card for 7-methyloctan-4-ol (NP0208573)

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Record Information
Version2.0
Created at2022-09-05 05:37:46 UTC
Updated at2022-09-05 05:37:46 UTC
NP-MRD IDNP0208573
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-methyloctan-4-ol
Description7-Methyloctan-4-ol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 7-methyloctan-4-ol is found in Aloe africana. Based on a literature review very few articles have been published on 7-Methyloctan-4-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0208573 (7-methyloctan-4-ol)


  Mrv1652309052207372D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0208573 (7-methyloctan-4-ol)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.6970    0.4277    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    0.6676   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    0.7943   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.4629    0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4729   -1.5329   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -0.3781    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.0687   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.0003   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -1.3203    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    1.0701    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -0.6201    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    0.6540    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    1.0668    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    1.6281   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.1538   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    1.6807    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    1.0382   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -0.6532    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -2.2532    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.4000    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    0.3047    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.9329   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.8614   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.2043   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -1.2467   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.4542    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.1743   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.7724    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.6922    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    0.6460    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
Download

3D SDF for NP0208573 (7-methyloctan-4-ol)


  Mrv1652309052207372D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3

> <INCHI_KEY>
KJMBBHZOLRRVMV-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.258

> <EXACT_MASS>
144.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.877742837922927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyloctan-4-ol

> <JCHEM_LOGP>
2.920575792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484182310821012

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748186572468896

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.82829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-methyloctan-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0208573 (7-methyloctan-4-ol)

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PDB for NP0208573 (7-methyloctan-4-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0208573 (7-methyloctan-4-ol)
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SMILES for NP0208573 (7-methyloctan-4-ol)
CCCC(O)CCC(C)C
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INCHI for NP0208573 (7-methyloctan-4-ol)
InChI=1S/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H20O
Average Mass144.2580 Da
Monoisotopic Mass144.15142 Da
IUPAC Name7-methyloctan-4-ol
Traditional Name7-methyloctan-4-ol
CAS Registry NumberNot Available
SMILES
CCCC(O)CCC(C)C
InChI Identifier
InChI=1S/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3
InChI KeyKJMBBHZOLRRVMV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aloe africanaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.92ChemAxon
pKa (Strongest Acidic)18.48ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.83 m³·mol⁻¹ChemAxon
Polarizability18.88 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 ID105555  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118118  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]