Showing NP-Card for 6-(3-oxocycloprop-1-en-1-yl)hexanoic acid (NP0210916)

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Record Information
Version2.0
Created at2022-09-05 08:57:25 UTC
Updated at2022-09-05 08:57:25 UTC
NP-MRD IDNP0210916
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(3-oxocycloprop-1-en-1-yl)hexanoic acid
Description6-(3-Oxocycloprop-1-en-1-yl)hexanoic acid 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. 6-(3-Oxocycloprop-1-en-1-yl)hexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)

  Mrv1533004171503292D          

 12 12  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.8694   -1.6629    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.7670    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -0.4871    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.0213    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.5524   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    0.1312   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.0398   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    0.6968   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    0.6134   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.1957    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -0.0814    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -1.1095    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -1.2028    2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.0475    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.1479    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -0.2643   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.6420   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -0.2894   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    1.2202   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -1.1095   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    0.3919    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.2839   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    1.7538   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    2.0428    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  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
 10 11  1  0
 11 12  2  0
 11  9  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)

  Mrv1533004171503292D          

 12 12  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0210916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCC1=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)

> <INCHI_KEY>
PILZQFAVBOKECT-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.192

> <EXACT_MASS>
168.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.825959301636956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-oxocycloprop-1-en-1-yl)hexanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.8102089550000002

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.493859539415237

> <JCHEM_PKA_STRONGEST_BASIC>
-8.09621051785211

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
44.5419

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-oxocycloprop-1-en-1-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)

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PDB for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       4.826  -1.897   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.160  -1.127   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   0.413   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.827  -1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.495  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.162  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.702  -1.127   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.036  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)
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SMILES for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)
OC(=O)CCCCCC1=CC1=O
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INCHI for NP0210916 (6-(3-oxocycloprop-1-en-1-yl)hexanoic acid)
InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
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Synonyms
ValueSource
6-(3-Oxocycloprop-1-en-1-yl)hexanoateGenerator
Alutacenoate aGenerator
Chemical FormulaC9H12O3
Average Mass168.1920 Da
Monoisotopic Mass168.07864 Da
IUPAC Name6-(3-oxocycloprop-1-en-1-yl)hexanoic acid
Traditional Name6-(3-oxocycloprop-1-en-1-yl)hexanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCC1=CC1=O
InChI Identifier
InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
InChI KeyPILZQFAVBOKECT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
    • 

  • Cyclic ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • 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
logP1.44ALOGPS
logP1.81ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.49ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.54 m³·mol⁻¹ChemAxon
Polarizability17.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound11819412  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]