NP-MRD: Showing NP-Card for heptyl octanoate (NP0164881)

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Record Information

Version

2.0

Created at

2022-09-02 23:50:55 UTC

Updated at

2022-09-02 23:50:55 UTC

NP-MRD ID

NP0164881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heptyl octanoate

Description

Heptyl octanoate, also known as fema 2553 or heptyl caprylate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Heptyl octanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Heptyl octanoate is a fresh, green, and oily tasting compound. heptyl octanoate is found in Citrus maxima. Outside of the human body,.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.6297    2.4246    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457    1.5170   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8266    0.2721    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.5058    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.9354   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -1.7474   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -0.9957    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -1.9107    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -1.5435    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -0.4022    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -2.4703    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -1.9644    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -0.9745    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.3334   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    1.1705   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.4298   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.2846   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    2.0373    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    2.5347    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    3.4498   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    1.3309   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436    2.0273   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    0.5470    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -0.3713   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    0.1187    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563   -1.3879    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -0.0306   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -1.5882   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -2.0758   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -2.6807   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -0.0706   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -0.7792    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -2.9983   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -3.3424    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -2.8964    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.5822    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -0.7349    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -1.4568   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    0.9168    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.2500   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    2.1600   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.7046   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684    2.0308    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    0.5113    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    1.6634   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    2.5903   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    3.1406   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END


  Mrv0541 05061308572D          

 17 16  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCOC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3

> <INCHI_KEY>
TZXWLJYLYILFGM-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.961548764023554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptyl octanoate

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
5.503532523333334

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874423964

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.72129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoic acid heptyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.601   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
Heptyl octanoic acid	Generator
FEMA 2553	HMDB
Heptyl caprylate	HMDB
Heptyl octylate	HMDB
N-Heptyl N-octanoate	HMDB
Octanoic acid, heptyl ester	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Mass

242.3975 Da

Monoisotopic Mass

242.22458 Da

IUPAC Name

heptyl octanoate

Traditional Name

octanoic acid heptyl ester

CAS Registry Number

Not Available

SMILES

CCCCCCCOC(=O)CCCCCCC

InChI Identifier

InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

TZXWLJYLYILFGM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Citrus maxima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.09	ALOGPS
logP	5.5	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	72.72 m³·mol⁻¹	ChemAxon
Polarizability	31.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036218

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015076

KNApSAcK ID

Not Available

Chemspider ID

55278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61342

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for heptyl octanoate (NP0164881)

MOL for NP0164881 (heptyl octanoate)

3D MOL for NP0164881 (heptyl octanoate)

3D SDF for NP0164881 (heptyl octanoate)

3D-SDF for NP0164881 (heptyl octanoate)

PDB for NP0164881 (heptyl octanoate)

3D PDB for NP0164881 (heptyl octanoate)

SMILES for NP0164881 (heptyl octanoate)

INCHI for NP0164881 (heptyl octanoate)

Structure for NP0164881 (heptyl octanoate)

3D Structure for NP0164881 (heptyl octanoate)