NP-MRD: Showing NP-Card for methyl 7-isopropyl-4,10-dioxoundec-5-enoate (NP0190793)

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Record Information

Version

2.0

Created at

2022-09-04 07:32:01 UTC

Updated at

2022-09-04 07:32:01 UTC

NP-MRD ID

NP0190793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 7-isopropyl-4,10-dioxoundec-5-enoate

Description

Methyl 4,10-dioxo-7-(propan-2-yl)undec-5-enoate belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Based on a literature review very few articles have been published on methyl 4,10-dioxo-7-(propan-2-yl)undec-5-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 42  0  0  0  0  0  0  0  0999 V2000
    7.2213    0.1890   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -0.2400    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -0.9202   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -1.2002   -1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -1.3646    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.3474   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -0.6942    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   -1.7448    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.1961    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.0779    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    0.7472    0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2894    0.1694   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -1.0808   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -2.2754   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -3.5138    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -2.2478   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    2.0418   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    2.8650   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    2.8912    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737   -0.1514    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    1.3160   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567   -0.1100   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.4387    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -2.3732   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.3236   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.6582    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    1.0693   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -0.9690    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.1245    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -0.0157   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    0.9262   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -1.2622   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.9562    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -3.3468    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -3.6815    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -4.3871   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    1.8000   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    2.7702    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    2.5861   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    3.9630   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    2.3187    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    3.3844   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    3.7060    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv1652309042209322D          

 19 18  0  0  0  0            999 V2000
    8.2500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   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
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(=O)C=CC(CCC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-11(2)13(6-5-12(3)16)7-8-14(17)9-10-15(18)19-4/h7-8,11,13H,5-6,9-10H2,1-4H3

> <INCHI_KEY>
OIOHFXVFNXRYPX-UHFFFAOYSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.353

> <EXACT_MASS>
268.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.01143581468387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,10-dioxo-7-(propan-2-yl)undec-5-enoate

> <JCHEM_LOGP>
2.581661223333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.640167610970522

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.577346182060577

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7856244564250785

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
74.8961

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-isopropyl-4,10-dioxoundec-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      15.400  10.669   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.860  10.669   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.860   8.002   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.550   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.470   9.336   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4,10-dioxo-7-(propan-2-yl)undec-5-enoic acid	Generator

Chemical Formula

C₁₅H₂₄O₄

Average Mass

268.3530 Da

Monoisotopic Mass

268.16746 Da

IUPAC Name

methyl 4,10-dioxo-7-(propan-2-yl)undec-5-enoate

Traditional Name

methyl 7-isopropyl-4,10-dioxoundec-5-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=O)C=CC(CCC(C)=O)C(C)C

InChI Identifier

InChI=1S/C15H24O4/c1-11(2)13(6-5-12(3)16)7-8-14(17)9-10-15(18)19-4/h7-8,11,13H,5-6,9-10H2,1-4H3

InChI Key

OIOHFXVFNXRYPX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated ketone
Methyl ester
Enone
Acryloyl-group
Ketone
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	2.58	ChemAxon
pKa (Strongest Acidic)	17.58	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	74.9 m³·mol⁻¹	ChemAxon
Polarizability	30.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162815125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 7-isopropyl-4,10-dioxoundec-5-enoate (NP0190793)

MOL for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

3D MOL for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

3D SDF for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

3D-SDF for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

PDB for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

3D PDB for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

SMILES for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

INCHI for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

Structure for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)

3D Structure for NP0190793 (methyl 7-isopropyl-4,10-dioxoundec-5-enoate)