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Showing NP-Card for 3-methylbut-1-en-1-ol (NP0205904)

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Record Information
Version2.0
Created at2022-09-05 01:56:17 UTC
Updated at2022-09-05 01:56:17 UTC
NP-MRD IDNP0205904
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methylbut-1-en-1-ol
DescriptionIsopentenol belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 3-methylbut-1-en-1-ol is found in Bupleurum falcatum. Based on a literature review very few articles have been published on Isopentenol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0205904 (3-methylbut-1-en-1-ol)


  Mrv1652309052203562D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
   -0.4125   -0.7145    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  2  0  0  0  0
  5  6  1  4  0  0  0
M  END
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3D MOL for NP0205904 (3-methylbut-1-en-1-ol)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.2525   -1.3430   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.1098   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    1.1219    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.1905   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    0.6943    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.5695    0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -1.4153    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -2.2184   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4950   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.0297   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    1.0101    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    2.0433   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.1300    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.0140   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.5167    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -0.3295    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
M  END
Download

3D SDF for NP0205904 (3-methylbut-1-en-1-ol)


  Mrv1652309052203562D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
   -0.4125   -0.7145    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  2  0  0  0  0
  5  6  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0205904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C=CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3

> <INCHI_KEY>
QVDTXNVYSHVCGW-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.134

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.299402621815329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-1-en-1-ol

> <JCHEM_LOGP>
1.6346192016666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.610224339587903

> <JCHEM_PKA_STRONGEST_BASIC>
-5.15628787386425

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.7766

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-1-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0205904 (3-methylbut-1-en-1-ol)

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PDB for NP0205904 (3-methylbut-1-en-1-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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.770  -1.334   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                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0205904 (3-methylbut-1-en-1-ol)
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SMILES for NP0205904 (3-methylbut-1-en-1-ol)
CC(C)C=CO
Download
INCHI for NP0205904 (3-methylbut-1-en-1-ol)
InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H10O
Average Mass86.1340 Da
Monoisotopic Mass86.07316 Da
IUPAC Name3-methylbut-1-en-1-ol
Traditional Name3-methylbut-1-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)C=CO
InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3
InChI KeyQVDTXNVYSHVCGW-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
Bupleurum falcatumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEnols  
Direct ParentEnols  
Alternative Parents
Substituents
  • Enol
    • 

  • 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
logP1.63ChemAxon
pKa (Strongest Acidic)9.61ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.78 m³·mol⁻¹ChemAxon
Polarizability10.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0253669  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23253978  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152927  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]