NP-MRD: Showing NP-Card for (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol (NP0335585)

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Record Information

Version

2.0

Created at

2024-09-11 02:16:56 UTC

Updated at

2024-09-11 02:16:56 UTC

NP-MRD ID

NP0335585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol

Description

(E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-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. Based on a literature review very few articles have been published on (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304492D          

 15 14  0  0  0  0            999 V2000
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    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
   -1.2375   -0.7145    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
   -1.6500   -1.4289    0.0000 Cl  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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C/C#CC#CC#C\C=C\C(O)CCl

> <INCHI_IDENTIFIER>
InChI=1/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2-,11-10+

> <INCHI_KEY>
BWFFGWCCMCLGBQ-JSQGHLFONA-N

> <FORMULA>
C13H11ClO

> <MOLECULAR_WEIGHT>
218.68

> <EXACT_MASS>
218.0498427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.69954802714937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol

> <JCHEM_LOGP>
3.272312320666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.945239621547882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.260152189534957

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.1198

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   9.336   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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -3.080  -2.667   0.000  0.00  0.00          Cl+0
HETATM   15  O   UNK     0       0.000  -2.667   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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12   13   14                                                       
CONECT   13   11   12   15                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₁ClO

Average Mass

218.6800 Da

Monoisotopic Mass

218.04984 Da

IUPAC Name

(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol

Traditional Name

(3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol

CAS Registry Number

Not Available

SMILES

C\C=C/C#CC#CC#C\C=C\C(O)CCl

InChI Identifier

InChI=1/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2-,11-10+

InChI Key

BWFFGWCCMCLGBQ-JSQGHLFONA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Secondary alcohol
Chlorohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.27	ChemAxon
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.12 m³·mol⁻¹	ChemAxon
Polarizability	24.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol (NP0335585)

MOL for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

3D MOL for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

3D SDF for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

3D-SDF for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

PDB for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

3D PDB for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

SMILES for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

INCHI for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

Structure for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)

3D Structure for NP0335585 ((E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol)