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Showing NP-Card for (-)-Linalyl acetate (NP0339974)

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Record Information
Version2.0
Created at2024-09-12 00:34:07 UTC
Updated at2024-09-12 00:34:08 UTC
NP-MRD IDNP0339974
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Linalyl acetate
Description(-)-Linalyl acetate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on (-)-Linalyl acetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339974 ((-)-Linalyl acetate)


  Mrv2104 05272303062D          

 14 13  0  0  0  0            999 V2000
10002.406710004.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.121610004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.835810004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.551510004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.982710004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010003.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010002.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.985110002.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.414810002.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.691810004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.979010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.406710003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  1  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for NP0339974 ((-)-Linalyl acetate)

Download
3D SDF for NP0339974 ((-)-Linalyl acetate)

  Mrv2104 05272303062D          

 14 13  0  0  0  0            999 V2000
10002.406710004.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.121610004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.835810004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.551510004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.982710004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010003.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010002.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.985110002.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.414810002.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.691810004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.979010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.406710003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  1  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@](C)(OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/s2

> <INCHI_KEY>
UWKAYLJWKGQEPM-STGVRZAANA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.126821435925468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate

> <JCHEM_LOGP>
3.088617863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02149057526329

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.3581

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
linalyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0339974 ((-)-Linalyl acetate)
Download
PDB for NP0339974 ((-)-Linalyl acetate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0    8671.1598674.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8672.4948675.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8673.8278674.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8675.1638675.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8676.4988674.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8677.8348675.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.4988672.801   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8669.8408673.547   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8669.8408672.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.5068671.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8671.1748671.237   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8669.8258675.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.4948674.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8671.1598672.801   0.000  0.00  0.00           C+0
CONECT    1    2    8   12   14                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0339974 ((-)-Linalyl acetate)
Download
SMILES for NP0339974 ((-)-Linalyl acetate)
CC(C)=CCC[C@@](C)(OC(C)=O)C=C
Download
INCHI for NP0339974 ((-)-Linalyl acetate)
InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/s2
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View in JSmol
Synonyms
ValueSource
(-)-Linalyl acetic acidGenerator
Chemical FormulaC12H20O2
Average Mass196.2900 Da
Monoisotopic Mass196.14633 Da
IUPAC Name(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate
Traditional Namelinalyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)=CCC[C@@](C)(OC(C)=O)C=C
InChI Identifier
InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/s2
InChI KeyUWKAYLJWKGQEPM-STGVRZAANA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • 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
logP3.09ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.36 m³·mol⁻¹ChemAxon
Polarizability23.13 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 IDC00003048  
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