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Showing NP-Card for (±)-6-Methyl-5-hepten-2-yl acetate (NP0338040)

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Record Information
Version2.0
Created at2024-09-11 13:34:23 UTC
Updated at2024-09-11 13:34:23 UTC
NP-MRD IDNP0338040
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-6-Methyl-5-hepten-2-yl acetate
Description Based on a literature review very few articles have been published on (±)-6-Methyl-5-hepten-2-yl acetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338040 ((±)-6-Methyl-5-hepten-2-yl acetate)


  Mrv2104 05262316062D          

 12 11  0  0  0  0            999 V2000
   -3.0789    0.2211    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
   -0.2211   -2.2539    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
   -1.6500   -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
   -2.3645   -0.1914    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0338040 ((±)-6-Methyl-5-hepten-2-yl acetate)

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3D SDF for NP0338040 ((±)-6-Methyl-5-hepten-2-yl acetate)

  Mrv2104 05262316062D          

 12 11  0  0  0  0            999 V2000
   -3.0789    0.2211    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
   -0.2211   -2.2539    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
   -1.6500   -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
   -2.3645   -0.1914    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338040

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3

> <INCHI_KEY>
ZAKWGQOSOHQPJA-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.155121565598268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methylhept-5-en-2-yl acetate

> <JCHEM_LOGP>
2.4335993259999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001986648766588

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.30580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-5-hepten-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338040 ((±)-6-Methyl-5-hepten-2-yl acetate)
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PDB for NP0338040 ((±)-6-Methyl-5-hepten-2-yl 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      -5.747   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   0.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -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      -4.414  -0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255  -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       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    7   12                                                  
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0338040 ((±)-6-Methyl-5-hepten-2-yl acetate)
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SMILES for NP0338040 ((±)-6-Methyl-5-hepten-2-yl acetate)
CC(CCC=C(C)C)OC(C)=O
Download
INCHI for NP0338040 ((±)-6-Methyl-5-hepten-2-yl acetate)
InChI=1/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
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View in JSmol
Synonyms
ValueSource
(±)-6-methyl-5-hepten-2-yl acetic acidGenerator
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC Name6-methylhept-5-en-2-yl acetate
Traditional Name6-methyl-5-hepten-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)C)OC(C)=O
InChI Identifier
InChI=1/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
InChI KeyZAKWGQOSOHQPJA-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
logP2.43ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.31 m³·mol⁻¹ChemAxon
Polarizability20.16 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 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