NP-MRD: Showing NP-Card for 3,4-Dimethyl-5-pentyl-2-furanheptanoic acid (NP0338222)

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Record Information

Version

2.0

Created at

2024-09-11 14:26:10 UTC

Updated at

2024-09-11 14:26:10 UTC

NP-MRD ID

NP0338222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-Dimethyl-5-pentyl-2-furanheptanoic acid

Description

3,4-Dimethyl-5-pentyl-2-furanheptanoic acid, also known as 8,11-epoxy-9,10-dimethyl-8,10-hexadienoic acid or F0 acid, belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. 3,4-Dimethyl-5-pentyl-2-furanheptanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 05061311162D          

 21 21  0  0  0  0            999 V2000
   14.3492   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9345    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0136   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1931   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8576    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338222

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-4-5-8-11-16-14(2)15(3)17(21-16)12-9-6-7-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20)

> <INCHI_KEY>
RFNALLFQILGKLF-UHFFFAOYSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11599420424044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3,4-dimethyl-5-pentylfuran-2-yl)heptanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.8208091060000005

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577155980243152

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0535652331283183

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
86.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3,4-dimethyl-5-pentylfuran-2-yl)heptanoic acid

> <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      26.785  -2.393   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.144   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.903   6.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.159  -0.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.627  -0.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.174   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.841   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.001   0.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.508   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.507   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.469   0.742   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.842   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.173   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.582   4.627   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.175   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.840   4.771   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.506   4.001   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.840   6.311   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      20.337   2.469   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   16                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14    2   15   16                                                  
CONECT   15    3   14   17                                                  
CONECT   16   11   14   21                                                  
CONECT   17   12   15   21                                                  
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
3,4-Dimethyl-5-pentyl-2-furanheptanoate	Generator
8,11-Epoxy-9,10-dimethyl-8,10-hexadienoic acid	HMDB
F0 acid	HMDB
7-(3,4-Dimethyl-5-pentylfuran-2-yl)-heptanoate	Generator

Chemical Formula

C₁₈H₃₀O₃

Average Mass

294.4290 Da

Monoisotopic Mass

294.21949 Da

IUPAC Name

7-(3,4-dimethyl-5-pentylfuran-2-yl)heptanoic acid

Traditional Name

7-(3,4-dimethyl-5-pentylfuran-2-yl)heptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C18H30O3/c1-4-5-8-11-16-14(2)15(3)17(21-16)12-9-6-7-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20)

InChI Key

RFNALLFQILGKLF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
Medium-chain fatty acid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.57	ALOGPS
logP	5.82	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	86.47 m³·mol⁻¹	ChemAxon
Polarizability	37.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039603

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019229

KNApSAcK ID

Not Available

Chemspider ID

23255369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13963863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,4-Dimethyl-5-pentyl-2-furanheptanoic acid (NP0338222)

MOL for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

3D MOL for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

3D SDF for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

3D-SDF for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

PDB for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

3D PDB for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

SMILES for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

INCHI for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

Structure for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)

3D Structure for NP0338222 (3,4-Dimethyl-5-pentyl-2-furanheptanoic acid)