Np mrd loader

Showing NP-Card for (±)-1,4-Nonanediol diacetate (NP0338197)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:17:39 UTC
Updated at2024-09-11 14:17:40 UTC
NP-MRD IDNP0338197
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-1,4-Nonanediol diacetate
Description Based on a literature review very few articles have been published on (±)-1,4-Nonanediol diacetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338197 ((±)-1,4-Nonanediol diacetate)


  Mrv2104 05262316492D          

 17 16  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
Download

3D MOL for NP0338197 ((±)-1,4-Nonanediol diacetate)

Download
3D SDF for NP0338197 ((±)-1,4-Nonanediol diacetate)

  Mrv2104 05262316492D          

 17 16  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CCCOC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3

> <INCHI_KEY>
ZCDPXYMKJQTCSP-UHFFFAOYNA-N

> <FORMULA>
C13H24O4

> <MOLECULAR_WEIGHT>
244.331

> <EXACT_MASS>
244.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42340000353015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(acetyloxy)nonan-4-yl acetate

> <JCHEM_LOGP>
2.523697564666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.697143031851031

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
65.11240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,4-nonanediol diacetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338197 ((±)-1,4-Nonanediol diacetate)
Download
PDB for NP0338197 ((±)-1,4-Nonanediol diacetate)
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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.033  -0.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.033  -2.255   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.366  -3.025   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.699  -3.025   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10    7   16                                                       
CONECT   11    2   14   16                                                  
CONECT   12    3   15   17                                                  
CONECT   13    8    9   17                                                  
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16   10   11                                                       
CONECT   17   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

Download
3D PDB for NP0338197 ((±)-1,4-Nonanediol diacetate)
Download
SMILES for NP0338197 ((±)-1,4-Nonanediol diacetate)
CCCCCC(CCCOC(C)=O)OC(C)=O
Download
INCHI for NP0338197 ((±)-1,4-Nonanediol diacetate)
InChI=1/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
(±)-1,4-nonanediol diacetic acidGenerator
Chemical FormulaC13H24O4
Average Mass244.3310 Da
Monoisotopic Mass244.16746 Da
IUPAC Name1-(acetyloxy)nonan-4-yl acetate
Traditional Name1,4-nonanediol diacetate
CAS Registry NumberNot Available
SMILES
CCCCCC(CCCOC(C)=O)OC(C)=O
InChI Identifier
InChI=1/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3
InChI KeyZCDPXYMKJQTCSP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.52ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity65.11 m³·mol⁻¹ChemAxon
Polarizability28.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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