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Showing NP-Card for 4-Ethyloctanoic acid (NP0335296)

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Record Information
Version2.0
Created at2024-09-11 00:57:01 UTC
Updated at2024-09-11 00:57:01 UTC
NP-MRD IDNP0335296
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Ethyloctanoic acid
Description4-Ethyloctanoic acid is also known as 4-ethyloctanoate. 4-Ethyloctanoic acid was first documented in 2020 (PMID: 32087507). Based on a literature review a small amount of articles have been published on 4-Ethyloctanoic acid (PMID: 38636595) (PMID: 35946924) (PMID: 35073664) (PMID: 33152218).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335296 (4-Ethyloctanoic acid)


  Mrv2104 05262303292D          

 12 11  0  0  0  0            999 V2000
   -2.8594    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0335296 (4-Ethyloctanoic acid)

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3D SDF for NP0335296 (4-Ethyloctanoic acid)

  Mrv2104 05262303292D          

 12 11  0  0  0  0            999 V2000
   -2.8594    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CC)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

> <INCHI_KEY>
PWKJMPFEQOHBAC-UHFFFAOYNA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.268

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.111671029510667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyloctanoic acid

> <JCHEM_LOGP>
3.4316212189999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.258757354896565

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.425200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyloctanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335296 (4-Ethyloctanoic acid)
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PDB for NP0335296 (4-Ethyloctanoic acid)
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  O   UNK     0      -5.338   0.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.003   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.669   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.669   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.338   0.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.003   2.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -1.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.337  -2.313   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0335296 (4-Ethyloctanoic acid)
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SMILES for NP0335296 (4-Ethyloctanoic acid)
CCCCC(CC)CCC(O)=O
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INCHI for NP0335296 (4-Ethyloctanoic acid)
InChI=1/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
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Synonyms
ValueSource
4-EthyloctanoateGenerator
Chemical FormulaC10H20O2
Average Mass172.2680 Da
Monoisotopic Mass172.14633 Da
IUPAC Name4-ethyloctanoic acid
Traditional Name4-ethyloctanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC(CC)CCC(O)=O
InChI Identifier
InChI=1/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChI KeyPWKJMPFEQOHBAC-UHFFFAOYNA-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Branched fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.43ChemAxon
pKa (Strongest Acidic)5.26ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.43 m³·mol⁻¹ChemAxon
Polarizability21.11 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
  1. Api AM, Bartlett A, Belsito D, Botelho D, Bruze M, Bryant-Freidrich A, Burton GA Jr, Cancellieri MA, Chon H, Dagli ML, Dekant W, Deodhar C, Farrell K, Fryer AD, Jones L, Joshi K, Lapczynski A, Lavelle M, Lee I, Moustakas H, Muldoon J, Penning TM, Ritacco G, Sadekar N, Schember I, Schultz TW, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y: Update to RIFM fragrance ingredient safety assessment, 4-ethyloctanoic acid, CAS registry number 16493-80-4. Food Chem Toxicol. 2024 Jul;189 Suppl 1:114662. doi: 10.1016/j.fct.2024.114662.  Epub 2024 Apr 16. [PubMed:38636595  ] 
  2. Zhao Y, Zhang Y, Khas E, Bai C, Cao Q, Ao C: Transcriptome analysis reveals candidate genes of the synthesis of branched-chain fatty acids related to mutton flavor in the lamb liver using Allium mongolicum Regel extract. J Anim Sci. 2022 Sep 1;100(9):skac256. doi: 10.1093/jas/skac256. [PubMed:35946924  ] 
  3. Zhang Z, Wang X, Jin Y, Zhao K, Duan Z: Comparison and analysis on sheep meat quality and flavor under pasture-based fattening contrast to intensive pasture-based feeding system. Anim Biosci. 2022 Jul;35(7):1069-1079. doi: 10.5713/ab.21.0396. Epub 2022 Jan 21. [PubMed:35073664  ] 
  4. Liu W, Ao C: Effect of dietary supplementation with Allium mongolicum Regel extracts on growth performance, carcass characteristics, and the fat color and flavor-related branched-chain fatty acids concentration in ram lambs. Anim Biosci. 2021 Jul;34(7):1134-1145. doi: 10.5713/ajas.20.0246. Epub 2020 Oct  14. [PubMed:33152218  ] 
  5. Del Bianco S, Natalello A, Luciano G, Valenti B, Monahan F, Gkarane V, Rapisarda T, Carpino S, Piasentier E: Influence of dietary cardoon meal on volatile compounds and flavour in lamb meat. Meat Sci. 2020 May;163:108086. doi: 10.1016/j.meatsci.2020.108086. Epub 2020 Feb  12. [PubMed:32087507  ]