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Showing NP-Card for cis-4-Decenyl acetate (NP0338472)

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Record Information
Version2.0
Created at2024-09-11 15:38:26 UTC
Updated at2024-09-11 15:38:27 UTC
NP-MRD IDNP0338472
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-4-Decenyl acetate
DescriptionCis-4-Decenyl acetate, also known as (Z)-4-decen-1-yl, acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Cis-4-Decenyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Cis-4-Decenyl acetate is a floral, oily, and rose tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338472 (cis-4-Decenyl acetate)


  Mrv0541 05061306242D          

 14 13  0  0  0  0            999 V2000
   -0.2211    2.6961    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
   -0.9355    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    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
   -1.6500   -1.4289    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
    1.2079   -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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0338472 (cis-4-Decenyl acetate)

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3D SDF for NP0338472 (cis-4-Decenyl acetate)

  Mrv0541 05061306242D          

 14 13  0  0  0  0            999 V2000
   -0.2211    2.6961    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
   -0.9355    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    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
   -1.6500   -1.4289    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
    1.2079   -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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-

> <INCHI_KEY>
OVBJYGLPPVUWAV-FPLPWBNLSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.61271625565759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-dec-4-en-1-yl acetate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
3.551937689666666

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993834089938638

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.00900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-decenyl acetate (Z)

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338472 (cis-4-Decenyl acetate)
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PDB for NP0338472 (cis-4-Decenyl 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      -0.413   5.033   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      -1.746   4.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746   2.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080   1.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.414  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
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   14                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0338472 (cis-4-Decenyl acetate)
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SMILES for NP0338472 (cis-4-Decenyl acetate)
CCCCC\C=C/CCCOC(C)=O
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INCHI for NP0338472 (cis-4-Decenyl acetate)
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-
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Synonyms
ValueSource
cis-4-Decenyl acetic acidGenerator
(Z)-4-Decen-1-yl, acetateHMDB
2-(1,3-Dithiolan-2-ylidene)-3,3,3-trifluoropropanenitrileHMDB
2-[1,3]Dithiolan-2-ylidene-3,3,3-trifluoro-propionitrileHMDB
4-Decenyl acetate (Z)HMDB
4Z-Decenyl acetic acidGenerator
Chemical FormulaC12H22O2
Average Mass198.3019 Da
Monoisotopic Mass198.16198 Da
IUPAC Name(4Z)-dec-4-en-1-yl acetate
Traditional Name4-decenyl acetate (Z)
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CCCOC(C)=O
InChI Identifier
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-
InChI KeyOVBJYGLPPVUWAV-FPLPWBNLSA-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 Descriptors
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
logP4.85ALOGPS
logP3.55ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.01 m³·mol⁻¹ChemAxon
Polarizability24.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032214  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009271  
KNApSAcK IDNot Available
Chemspider ID4509660  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352830  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References