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Showing NP-Card for 4-methylcyclohexanol (NP0304996)

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Record Information
Version1.0
Created at2022-09-10 20:28:14 UTC
Updated at2022-09-10 20:28:14 UTC
NP-MRD IDNP0304996
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methylcyclohexanol
Description4-METHYLCYCLOHEXANOL belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 4-methylcyclohexanol is found in Cedronella canariensis. 4-METHYLCYCLOHEXANOL is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0304996 (4-methylcyclohexanol)


  Mrv1533004171523552D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
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3D MOL for NP0304996 (4-methylcyclohexanol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5619    0.0712    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -0.0761   -0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4054   -1.1290    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -1.3790   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.1601   -0.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5146   -0.0390    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499    1.1026   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    1.2034   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.0128    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    1.0406   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.7412   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -0.3595   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -0.7137    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -2.0724    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -2.1953    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -1.6640   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.3364   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    0.6798    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    1.3018   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.9423   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    1.9681   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    1.5689    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  6
  8 21  1  0
  8 22  1  0
  7 19  1  0
  7 20  1  0
  5 17  1  6
  6 18  1  0
  4 15  1  0
  4 16  1  0
  3 13  1  0
  3 14  1  0
M  END
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3D SDF for NP0304996 (4-methylcyclohexanol)


  Mrv1533004171523552D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3

> <INCHI_KEY>
MQWCXKGKQLNYQG-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.188

> <EXACT_MASS>
114.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.919051264721247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.5677125593333334

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.082534473898615

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4504994211167457

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.824099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylcyclohexanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0304996 (4-methylcyclohexanol)

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PDB for NP0304996 (4-methylcyclohexanol)
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0304996 (4-methylcyclohexanol)
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SMILES for NP0304996 (4-methylcyclohexanol)
CC1CCC(O)CC1
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INCHI for NP0304996 (4-methylcyclohexanol)
InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3
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View in JSmol
Synonyms
ValueSource
4-Methylcyclohexanol, (cis)-isomerMeSH
4-Methylcyclohexanol, (trans)-isomerMeSH
Chemical FormulaC7H14O
Average Mass114.1880 Da
Monoisotopic Mass114.10447 Da
IUPAC Name4-methylcyclohexan-1-ol
Traditional Name4-methylcyclohexanol
CAS Registry NumberNot Available
SMILES
CC1CCC(O)CC1
InChI Identifier
InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3
InChI KeyMQWCXKGKQLNYQG-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
Cedronella canariensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclohexanols  
Alternative Parents
Substituents
  • Cyclohexanol
    • 

  • Cyclic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.22ALOGPS
logP1.57ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)18.08ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.82 m³·mol⁻¹ChemAxon
Polarizability13.92 ųChemAxon
Number of Rings1ChemAxon
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 Compound11524  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]