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Showing NP-Card for alpha-Pentylcinnamyl alcohol (NP0336724)

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Record Information
Version2.0
Created at2024-09-11 07:34:08 UTC
Updated at2024-09-11 07:34:08 UTC
NP-MRD IDNP0336724
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Pentylcinnamyl alcohol
Description2-Benzylidene-1-heptanol, also known as a-amylcinnamyl alcohol or 2-pentylcinnamic alcohol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 2-Benzylidene-1-heptanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Benzylidene-1-heptanol is an alcohol, floral, and jasmine tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336724 (alpha-Pentylcinnamyl alcohol)


  Mrv0541 05061308552D          

 15 15  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
    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
    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
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
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3D MOL for NP0336724 (alpha-Pentylcinnamyl alcohol)

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3D SDF for NP0336724 (alpha-Pentylcinnamyl alcohol)

  Mrv0541 05061308552D          

 15 15  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
    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
    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
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C(CO)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-

> <INCHI_KEY>
LIPHCKNQPJXUQF-KAMYIIQDSA-N

> <FORMULA>
C14H20O

> <MOLECULAR_WEIGHT>
204.308

> <EXACT_MASS>
204.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.407877911192532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(phenylmethylidene)heptan-1-ol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.837447653666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139155887354931

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737933214870954

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.8785

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(phenylmethylidene)heptan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336724 (alpha-Pentylcinnamyl alcohol)
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PDB for NP0336724 (alpha-Pentylcinnamyl alcohol)
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      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   15  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   13                                                       
CONECT    9    7   13                                                       
CONECT   10    5   14                                                       
CONECT   11   13   14                                                       
CONECT   12   14   15                                                       
CONECT   13    8    9   11                                                  
CONECT   14   10   11   12                                                  
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0336724 (alpha-Pentylcinnamyl alcohol)
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SMILES for NP0336724 (alpha-Pentylcinnamyl alcohol)
CCCCC\C(CO)=C\C1=CC=CC=C1
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INCHI for NP0336724 (alpha-Pentylcinnamyl alcohol)
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-
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Synonyms
ValueSource
(2E)-2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-(Phenylmethylene)-1-heptanolHMDB
2-(Phenylmethylene)-1-heptanol, 9ciHMDB
2-Amyl-3-phenyl-2-propen-1-olHMDB
2-BenzylideneheptanolHMDB
2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-Pentyl-3-phenylprop-2-en-1-olHMDB
2-Pentylcinnamic alcoholHMDB
a-Amylcinnamyl alcoholHMDB
a-Pentylcinnamyl alcoholHMDB
alpha-Amylcinnamic alcoholHMDB
alpha-Amylcinnamyl alcoholHMDB
alpha-Pentylcinnamyl alcoholHMDB
Amyl cinnamic alcoholHMDB
BuxinolHMDB
FEMA 2065HMDB
Α-pentylcinnamyl alcoholGenerator
Chemical FormulaC14H20O
Average Mass204.3080 Da
Monoisotopic Mass204.15142 Da
IUPAC Name(2Z)-2-(phenylmethylidene)heptan-1-ol
Traditional Name(2Z)-2-(phenylmethylidene)heptan-1-ol
CAS Registry NumberNot Available
SMILES
CCCCC\C(CO)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-
InChI KeyLIPHCKNQPJXUQF-KAMYIIQDSA-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 cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamyl alcohols  
Sub ClassNot Available
Direct ParentCinnamyl alcohols  
Alternative Parents
Substituents
  • Cinnamyl alcohol
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP4.18ALOGPS
logP3.84ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.88 m³·mol⁻¹ChemAxon
Polarizability25.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036170  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015024  
KNApSAcK IDNot Available
Chemspider ID20122674  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6076971  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available