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Showing NP-Card for 7-Acetoxy-7-methyl-3-methylene-1-octene (NP0048453)

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Record Information
Version2.0
Created at2022-03-17 20:56:43 UTC
Updated at2022-03-17 20:56:43 UTC
NP-MRD IDNP0048453
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Acetoxy-7-methyl-3-methylene-1-octene
Description 7-Acetoxy-7-methyl-3-methylene-1-octene is found in Ocimum basilicum .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)


  Mrv0541 02241216072D          

 14 13  0  0  0  0            999 V2000
    2.8863   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.3296    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
  3 11  2  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
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
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3D MOL for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)

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3D SDF for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)

  Mrv0541 02241216072D          

 14 13  0  0  0  0            999 V2000
    2.8863   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.3296    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
  3 11  2  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
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CCCC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3

> <INCHI_KEY>
DCXXKSXLKWAZNO-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.307547122030137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-methylideneoct-7-en-2-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.912690343333332

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010131903425781

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.516600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-methylideneoct-7-en-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)
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PDB for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.388  -1.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.003  -2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.617  -1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.617  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.385   0.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.384   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.771   1.539   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.156   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.388   1.693   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.385  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.000  -0.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.769   2.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.464  -0.615   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9                                                            
CONECT   11    3                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)
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SMILES for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)
CC(=O)OC(C)(C)CCCC(=C)C=C
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INCHI for NP0048453 (7-Acetoxy-7-methyl-3-methylene-1-octene)
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
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SynonymsNot Available
Chemical FormulaC12H20O2
Average Mass196.2860 Da
Monoisotopic Mass196.14633 Da
IUPAC Name2-methyl-6-methylideneoct-7-en-2-yl acetate
Traditional Name2-methyl-6-methylideneoct-7-en-2-yl acetate
CAS Registry Number1118-39-4
SMILES
CC(=O)OC(C)(C)CCCC(=C)C=C
InChI Identifier
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
InChI KeyDCXXKSXLKWAZNO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ocimum basilicumPlant
Origanum onitesFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP3.76ALOGPS
logP2.91ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.52 m³·mol⁻¹ChemAxon
Polarizability23.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014952  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14235  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available