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Showing NP-Card for alpha-Amylcinnamyl formate (NP0336566)

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Record Information
Version2.0
Created at2024-09-11 06:53:05 UTC
Updated at2024-09-11 06:53:06 UTC
NP-MRD IDNP0336566
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Amylcinnamyl formate
DescriptionAlpha-Amylcinnamyl formate, also known as a-amylcinnamyl formic acid or 2-benzylidene-1-heptyl formate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Alpha-Amylcinnamyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-Amylcinnamyl formate is a sweet, green, and herbal tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336566 (alpha-Amylcinnamyl formate)


  Mrv0541 05061308562D          

 17 17  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
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3D MOL for NP0336566 (alpha-Amylcinnamyl formate)

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3D SDF for NP0336566 (alpha-Amylcinnamyl formate)

  Mrv0541 05061308562D          

 17 17  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C(COC=O)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-

> <INCHI_KEY>
AWNFWGNFOOJDNO-PTNGSMBKSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55854205353403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(phenylmethylidene)heptyl formate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.229874356

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827635591811584

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.5395

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(phenylmethylidene)heptyl formate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336566 (alpha-Amylcinnamyl formate)
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PDB for NP0336566 (alpha-Amylcinnamyl formate)
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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.004   7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3   10                                                       
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6   14                                                       
CONECT    9    7   14                                                       
CONECT   10    5   15                                                       
CONECT   11   14   15                                                       
CONECT   12   15   17                                                       
CONECT   13   16   17                                                       
CONECT   14    8    9   11                                                  
CONECT   15   10   11   12                                                  
CONECT   16   13                                                            
CONECT   17   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0336566 (alpha-Amylcinnamyl formate)
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SMILES for NP0336566 (alpha-Amylcinnamyl formate)
CCCCC\C(COC=O)=C\C1=CC=CC=C1
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INCHI for NP0336566 (alpha-Amylcinnamyl formate)
InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-
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Synonyms
ValueSource
a-Amylcinnamyl formateGenerator
a-Amylcinnamyl formic acidGenerator
alpha-Amylcinnamyl formic acidGenerator
Α-amylcinnamyl formateGenerator
Α-amylcinnamyl formic acidGenerator
1-Heptanol, 2-(phenylmethylene)-, formateHMDB
1-Heptanol, 2-benzylidene-, formateHMDB
2-(Phenylmethylene)-1-heptyl formateHMDB
2-(Phenylmethylene)heptyl formateHMDB
2-Benzylidene-1-heptyl formateHMDB
alpha-Amyl-beta-phenylacryl isovalerateHMDB
alpha-Pentylcinnamyl formateHMDB
FEMA 2066HMDB
(2Z)-2-(Phenylmethylidene)heptyl formic acidGenerator
Chemical FormulaC15H20O2
Average Mass232.3181 Da
Monoisotopic Mass232.14633 Da
IUPAC Name(2Z)-2-(phenylmethylidene)heptyl formate
Traditional Name(2Z)-2-(phenylmethylidene)heptyl formate
CAS Registry NumberNot Available
SMILES
CCCCC\C(COC=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-
InChI KeyAWNFWGNFOOJDNO-PTNGSMBKSA-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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.62ALOGPS
logP4.23ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity70.54 m³·mol⁻¹ChemAxon
Polarizability27.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036206  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015064  
KNApSAcK IDNot Available
Chemspider ID4940526  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435834  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available