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Showing NP-Card for 3-Hydroxy-5Z-octenyl acetate (NP0335269)

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Record Information
Version2.0
Created at2024-09-11 00:49:49 UTC
Updated at2024-09-11 00:49:50 UTC
NP-MRD IDNP0335269
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxy-5Z-octenyl acetate
Description Based on a literature review very few articles have been published on 3-Hydroxy-5Z-octenyl acetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335269 (3-Hydroxy-5Z-octenyl acetate)


  Mrv2104 05262303222D          

 13 12  0  0  0  0            999 V2000
   -4.5079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    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
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
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3D MOL for NP0335269 (3-Hydroxy-5Z-octenyl acetate)

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3D SDF for NP0335269 (3-Hydroxy-5Z-octenyl acetate)

  Mrv2104 05262303222D          

 13 12  0  0  0  0            999 V2000
   -4.5079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    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
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CC(O)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O3/c1-3-4-5-6-10(12)7-8-13-9(2)11/h4-5,10,12H,3,6-8H2,1-2H3/b5-4-

> <INCHI_KEY>
WWZCBOHSNDHUER-PLNGDYQANA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.23295408777883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-hydroxyoct-5-en-1-yl acetate

> <JCHEM_LOGP>
1.2032878266666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.130994563483235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7415029779324334

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.432900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-hydroxyoct-5-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335269 (3-Hydroxy-5Z-octenyl acetate)
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PDB for NP0335269 (3-Hydroxy-5Z-octenyl 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  C   UNK     0      -8.415   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.081  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.080  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   13                                                       
CONECT    9    2   11   13                                                  
CONECT   10    6    7   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0335269 (3-Hydroxy-5Z-octenyl acetate)
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SMILES for NP0335269 (3-Hydroxy-5Z-octenyl acetate)
CC\C=C/CC(O)CCOC(C)=O
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INCHI for NP0335269 (3-Hydroxy-5Z-octenyl acetate)
InChI=1/C10H18O3/c1-3-4-5-6-10(12)7-8-13-9(2)11/h4-5,10,12H,3,6-8H2,1-2H3/b5-4-
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Synonyms
ValueSource
3-Hydroxy-5Z-octenyl acetic acidGenerator
Chemical FormulaC10H18O3
Average Mass186.2510 Da
Monoisotopic Mass186.12559 Da
IUPAC Name(5Z)-3-hydroxyoct-5-en-1-yl acetate
Traditional Name(5Z)-3-hydroxyoct-5-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC\C=C/CC(O)CCOC(C)=O
InChI Identifier
InChI=1/C10H18O3/c1-3-4-5-6-10(12)7-8-13-9(2)11/h4-5,10,12H,3,6-8H2,1-2H3/b5-4-
InChI KeyWWZCBOHSNDHUER-PLNGDYQANA-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
logP1.2ChemAxon
pKa (Strongest Acidic)15.13ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.43 m³·mol⁻¹ChemAxon
Polarizability21.23 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