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Showing NP-Card for 10-Undecenyl acetate (NP0337004)

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Record Information
Version2.0
Created at2024-09-11 08:50:48 UTC
Updated at2024-09-11 08:50:48 UTC
NP-MRD IDNP0337004
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-Undecenyl acetate
Description10-Undecenyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 10-Undecenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 10-Undecenyl acetate is a clean, fresh, and laundered cloths tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337004 (10-Undecenyl acetate)


  Mrv0541 05061305392D          

 15 14  0  0  0  0            999 V2000
   -6.7914   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0337004 (10-Undecenyl acetate)

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3D SDF for NP0337004 (10-Undecenyl acetate)

  Mrv0541 05061305392D          

 15 14  0  0  0  0            999 V2000
   -6.7914   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3

> <INCHI_KEY>
VCVAXEYHJAFRGM-UHFFFAOYSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.3285

> <EXACT_MASS>
212.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.036202653930406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-10-en-1-yl acetate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.054440025

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.53750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undec-10-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337004 (10-Undecenyl acetate)
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PDB for NP0337004 (10-Undecenyl acetate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.677  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.661  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.343  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.009  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.675  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.342  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.008  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.674  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.659  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.327  -6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.327  -8.208   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.993  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    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   15                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0337004 (10-Undecenyl acetate)
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SMILES for NP0337004 (10-Undecenyl acetate)
CC(=O)OCCCCCCCCCC=C
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INCHI for NP0337004 (10-Undecenyl acetate)
InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3
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Synonyms
ValueSource
10-Undecenyl acetic acidGenerator
1-Undecen-11-yl acetateHMDB
10-Hendecen-1-yl acetateHMDB
10-Hendecenyl acetateHMDB
10-Undecen-1-ol acetateHMDB
10-Undecen-1-ol, 1-acetateHMDB
10-Undecen-1-ol, acetateHMDB
10-Undecen-1-yl acetateHMDB
Acetate C-11HMDB
FEMA 3096HMDB
N-Undecylenic acetateHMDB
Undec-10-enyl acetateHMDB
Undecenyl acetateHMDB
Undecylenyl acetateHMDB
Undec-10-en-1-yl acetic acidGenerator
Chemical FormulaC13H24O2
Average Mass212.3285 Da
Monoisotopic Mass212.17763 Da
IUPAC Nameundec-10-en-1-yl acetate
Traditional Nameundec-10-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCCCCCCCCCC=C
InChI Identifier
InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3
InChI KeyVCVAXEYHJAFRGM-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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP5ALOGPS
logP4.05ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.54 m³·mol⁻¹ChemAxon
Polarizability27.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031017  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003009  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61035  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available