Np mrd loader

Showing NP-Card for 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol (NP0306072)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-10 22:19:15 UTC
Updated at2022-09-10 22:19:15 UTC
NP-MRD IDNP0306072
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol
Description1-Chlorotridec-3-en-5,7,9,11-tetrayn-2-ol belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. 1-Chlorotridec-3-en-5,7,9,11-tetrayn-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)


  Mrv1533004171510592D          

 15 14  0  0  0  0            999 V2000
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
   -1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)

Download
3D SDF for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)

  Mrv1533004171510592D          

 15 14  0  0  0  0            999 V2000
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
   -1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC#CC#CC=CC(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h10-11,13,15H,12H2,1H3

> <INCHI_KEY>
QIDRAFKJVDCEGO-UHFFFAOYSA-N

> <FORMULA>
C13H9ClO

> <MOLECULAR_WEIGHT>
216.66

> <EXACT_MASS>
216.0341926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
24.515378191293983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.2189406419999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.945239613852788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.26015219290079

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.36460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)
Download
PDB for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)
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       8.470  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -3.080  -2.667   0.000  0.00  0.00          Cl+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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Download
3D PDB for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)
Download
SMILES for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)
CC#CC#CC#CC#CC=CC(O)CCl
Download
INCHI for NP0306072 (1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol)
InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h10-11,13,15H,12H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC13H9ClO
Average Mass216.6600 Da
Monoisotopic Mass216.03419 Da
IUPAC Name1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol
Traditional Name1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol
CAS Registry NumberNot Available
SMILES
CC#CC#CC#CC#CC=CC(O)CCl
InChI Identifier
InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h10-11,13,15H,12H2,1H3
InChI KeyQIDRAFKJVDCEGO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassHalohydrins  
Sub ClassChlorohydrins  
Direct ParentChlorohydrins  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Chlorohydrin
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organochloride
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • 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
logP3.87ALOGPS
logP3.22ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.36 m³·mol⁻¹ChemAxon
Polarizability24.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]