Showing NP-Card for 3-Hydroxynonyl acetate (NP0338477)

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Record Information
Version2.0
Created at2024-09-11 15:39:50 UTC
Updated at2024-09-11 15:39:50 UTC
NP-MRD IDNP0338477
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxynonyl acetate
Description3-Hydroxynonyl acetate is also known as 1,3-nonanediol acetate. Based on a literature review very few articles have been published on 3-Hydroxynonyl acetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338477 (3-Hydroxynonyl acetate)

  Mrv2104 05262318122D          

 14 13  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
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3D MOL for NP0338477 (3-Hydroxynonyl acetate)

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3D SDF for NP0338477 (3-Hydroxynonyl acetate)
  Mrv2104 05262318122D          

 14 13  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(O)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3

> <INCHI_KEY>
RTYFAKSWXDNPPU-UHFFFAOYNA-N

> <FORMULA>
C11H22O3

> <MOLECULAR_WEIGHT>
202.294

> <EXACT_MASS>
202.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.377764476910365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxynonyl acetate

> <JCHEM_LOGP>
2.009778148333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.18598617026524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7174496491259834

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
55.9173

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
jasmonyl

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338477 (3-Hydroxynonyl acetate)
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PDB for NP0338477 (3-Hydroxynonyl acetate)
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  O   UNK     0       6.573  -5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.240  -5.335   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.241  -7.645   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.906  -7.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0338477 (3-Hydroxynonyl acetate)
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SMILES for NP0338477 (3-Hydroxynonyl acetate)
CCCCCCC(O)CCOC(C)=O
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INCHI for NP0338477 (3-Hydroxynonyl acetate)
InChI=1/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3
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Synonyms
ValueSource
1,3-Nonanediol acetateChEBI
1,3-Nonanediol monoacetateChEBI
1,3-Nonanediol acetic acidGenerator
1,3-Nonanediol monoacetic acidGenerator
3-Hydroxynonyl acetic acidGenerator
Chemical FormulaC11H22O3
Average Mass202.2940 Da
Monoisotopic Mass202.15689 Da
IUPAC Name3-hydroxynonyl acetate
Traditional Namejasmonyl
CAS Registry NumberNot Available
SMILES
CCCCCCC(O)CCOC(C)=O
InChI Identifier
InChI=1/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3
InChI KeyRTYFAKSWXDNPPU-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
logP2.01ChemAxon
pKa (Strongest Acidic)15.19ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.92 m³·mol⁻¹ChemAxon
Polarizability24.38 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 ID149579  
Good Scents IDNot Available
References
General References