NP-MRD: Showing NP-Card for 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate (NP0242290)

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Record Information

Version

1.0

Created at

2022-09-07 02:34:55 UTC

Updated at

2022-09-07 02:34:55 UTC

NP-MRD ID

NP0242290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate

Description

Lavandulyl isobutyrate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. It was first documented in 2019 (PMID: 31022871). Based on a literature review very few articles have been published on Lavandulyl isobutyrate (PMID: 33292157).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
    1.2608   -0.7067    3.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.8509    2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -2.0005    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    0.2004    2.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2791   -0.4245    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.2050    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -0.9932   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    0.0752   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -1.7785   -1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.2151    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.1136    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    1.0932   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    1.2209   -1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    0.9288   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    2.0842   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    0.9742   -3.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    0.1359    4.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -1.3932    4.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.8822    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -1.7902    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.3555    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    0.7729    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    0.4286    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.0475    2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.0109    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    0.0397   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.1410    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.0949   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -2.2115   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.5478   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -1.0901   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    2.1667    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    1.6440    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.0036   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.3985   -3.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    1.8068   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    2.9810   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    2.0320   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.7058   -3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.3204   -4.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 15 35  1  0
 15 36  1  0
 15 37  1  0
 14 34  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 10 32  1  0
 10 33  1  0
  4 22  1  1
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  1 17  1  0
  1 18  1  0
M  END


  Mrv1652309072204342D          

 16 15  0  0  0  0            999 V2000
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OCC(CC=C(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h7,12-13H,3,8-9H2,1-2,4-6H3

> <INCHI_KEY>
HPBLXFPAJRUZKY-UHFFFAOYSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.344

> <EXACT_MASS>
224.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.283604965615982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate

> <JCHEM_LOGP>
4.009461203333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.066834863325944

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.48710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
Lavandulyl isobutyric acid	Generator

Chemical Formula

C₁₄H₂₄O₂

Average Mass

224.3440 Da

Monoisotopic Mass

224.17763 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC(CC=C(C)C)C(C)=C

InChI Identifier

InChI=1S/C14H24O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h7,12-13H,3,8-9H2,1-2,4-6H3

InChI Key

HPBLXFPAJRUZKY-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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035539

Chemspider ID

459544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nadia B, Merad-Boussalah N, Benyoucef F, Zoheir A, Muselli A, El Amine Dib M: Anti-Inflammatory, Antimicrobial and Insecticidal Properties of Daucus Gracilis Steinh Flowers Essential Oil. Antiinflamm Antiallergy Agents Med Chem. 2021;20(3):264-270. doi: 10.2174/1871523019999201208202319. [PubMed:33292157 ]
Gutierrez YI, Scull R, Villa A, Satyal P, Cos P, Monzote L, Setzer WN: Chemical Composition, Antimicrobial and Antiparasitic Screening of the Essential Oil from Phania matricarioides (Spreng.) Griseb. Molecules. 2019 Apr 24;24(8):1615. doi: 10.3390/molecules24081615. [PubMed:31022871 ]
LOTUS database [Link]

Showing NP-Card for 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate (NP0242290)

MOL for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

3D MOL for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

3D SDF for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

3D-SDF for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

PDB for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

3D PDB for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

SMILES for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

INCHI for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

Structure for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)

3D Structure for NP0242290 (5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylpropanoate)