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Showing NP-Card for (1z)-hex-1-en-1-ol (NP0302882)

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Record Information
Version2.0
Created at2022-09-10 16:44:25 UTC
Updated at2022-09-10 16:44:25 UTC
NP-MRD IDNP0302882
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1z)-hex-1-en-1-ol
Description(3Z)-hexenol 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. (1z)-hex-1-en-1-ol is found in Artemisia capillaris. (1z)-hex-1-en-1-ol was first documented in 2014 (PMID: 25195441). Based on a literature review a small amount of articles have been published on (3z)-hexenol (PMID: 31569826) (PMID: 26313980) (PMID: 25786893).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0302882 ((1z)-hex-1-en-1-ol)


  Mrv1652309102218442D          

  7  6  0  0  0  0            999 V2000
    3.3000   -1.4289    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
    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    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for NP0302882 ((1z)-hex-1-en-1-ol)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.8988    0.2102    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    0.5060   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -0.3525    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -0.0696   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -0.9460   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -0.4000    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903    0.9855    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    1.1635    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.4991   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -0.1341    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.3191   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    1.5605   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -1.4078   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.1659    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    1.0081   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.2889   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -2.0063   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.0116    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.5289    1.1931 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
  5  6  2  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
M  END
Download

3D SDF for NP0302882 ((1z)-hex-1-en-1-ol)


  Mrv1652309102218442D          

  7  6  0  0  0  0            999 V2000
    3.3000   -1.4289    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
    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    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h5-7H,2-4H2,1H3/b6-5-

> <INCHI_KEY>
JHEPBQHNVNUAFL-WAYWQWQTSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.161

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.338839401744657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-hex-1-en-1-ol

> <JCHEM_LOGP>
2.2367374353333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.607692306173915

> <JCHEM_PKA_STRONGEST_BASIC>
-5.157395385279529

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.429999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-hex-1-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0302882 ((1z)-hex-1-en-1-ol)

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PDB for NP0302882 ((1z)-hex-1-en-1-ol)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

Download
3D PDB for NP0302882 ((1z)-hex-1-en-1-ol)
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SMILES for NP0302882 ((1z)-hex-1-en-1-ol)
CCCC\C=C/O
Download
INCHI for NP0302882 ((1z)-hex-1-en-1-ol)
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h5-7H,2-4H2,1H3/b6-5-
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H12O
Average Mass100.1610 Da
Monoisotopic Mass100.08882 Da
IUPAC Name(1Z)-hex-1-en-1-ol
Traditional Name(1Z)-hex-1-en-1-ol
CAS Registry NumberNot Available
SMILES
CCCC\C=C/O
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h5-7H,2-4H2,1H3/b6-5-
InChI KeyJHEPBQHNVNUAFL-WAYWQWQTSA-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
Artemisia capillarisLOTUS 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
logP2.24ChemAxon
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 Count3ChemAxon
Refractivity31.43 m³·mol⁻¹ChemAxon
Polarizability12.34 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 ID8233004  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10057450  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Silk P, Mayo P, Ryall K, Roscoe L: Semiochemical and Communication Ecology of the Emerald Ash Borer, Agrilus planipennis (Coleoptera: Buprestidae). Insects. 2019 Sep 27;10(10):323. doi: 10.3390/insects10100323. [PubMed:31569826  ] 
  2. Ryall KL, Silk PJ, Fidgen J, Mayo P, Lavallee R, Guertin C, Scarr T: Effects of Pheromone Release Rate and Trap Placement on Trapping of Agrilus planipennis (Coleoptera: Buprestidae) in Canada. Environ Entomol. 2015 Jun;44(3):734-45. doi: 10.1093/ee/nvv048. Epub 2015 Apr 14. [PubMed:26313980  ] 
  3. Silk PJ, Ryall K, Mayo P, MaGee DI, Leclair G, Fidgen J, Lavallee R, Price J, McConaghy J: A Biologically Active Analog of the Sex Pheromone of the Emerald Ash Borer, Agrilus planipennis. J Chem Ecol. 2015 Mar;41(3):294-302. doi: 10.1007/s10886-015-0562-1. Epub 2015  Mar 20. [PubMed:25786893  ] 
  4. Crook DJ, Francese JA, Rietz ML, Lance DR, Hull-Sanders HM, Mastro VC, Silk PJ, Ryall KL: Improving detection tools for emerald ash borer (Coleoptera: Buprestidae): comparison of multifunnel traps, prism traps, and lure types at varying population densities. J Econ Entomol. 2014 Aug;107(4):1496-501. doi: 10.1603/ec14041. [PubMed:25195441  ] 
  5. LOTUS database [Link]