NP-MRD: Showing NP-Card for (1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate (NP0322012)

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Record Information

Version

2.0

Created at

2022-09-12 00:31:58 UTC

Updated at

2022-09-12 00:31:58 UTC

NP-MRD ID

NP0322012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate

Description

Formic acid (Z)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)-1-butenyl ester belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. (1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate is found in Latia neritoides. Based on a literature review very few articles have been published on Formic acid (Z)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)-1-butenyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.6712    2.6200   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    1.3946   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    0.1953   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.2012   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.2947    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.1857   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -0.9003   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    0.5640    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.2612    1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    0.6745    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -0.4773    2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.0000   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -1.1996   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -2.2782   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -0.8322    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    0.5406    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    1.4518    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    3.5102   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    2.7578   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    2.6773    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -0.4065   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    1.2270   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -1.3308    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    0.3241    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.6201   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.1329   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -1.3951   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.6423   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    1.2643    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.1537   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.4061   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.2021   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -3.1058   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -2.4455   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -2.4834    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.1125    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -1.5606    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    1.0438    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.4871    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    1.2133   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.4728    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 17  1  0
 17 16  1  0
 16 15  1  0
 15 12  1  0
 12 13  1  0
 12 14  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12  3  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  5 23  1  0
  5 24  1  0
  4 21  1  0
  4 22  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 17 40  1  0
 17 41  1  0
 16 38  1  0
 16 39  1  0
 15 36  1  0
 15 37  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
  8 28  1  0
 10 29  1  0
M  END


  Mrv1652309122202312D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
  3  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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1=C(C)CCCC1(C)C)=C\OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10-

> <INCHI_KEY>
MJURCEOLOMHLAX-BENRWUELSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.020875088881173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate

> <JCHEM_LOGP>
3.924073490333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940031855487172

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.0781

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
Formate (Z)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)-1-butenyl ester	Generator

Chemical Formula

C₁₅H₂₄O₂

Average Mass

236.3550 Da

Monoisotopic Mass

236.17763 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CCC1=C(C)CCCC1(C)C)=C\OC=O

InChI Identifier

InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10-

InChI Key

MJURCEOLOMHLAX-BENRWUELSA-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

Species Name	Source	Reference
Latia neritoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Enol esters

Alternative Parents

Substituents

Enol ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

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

12956607

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate (NP0322012)

MOL for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

3D MOL for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

3D SDF for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

3D-SDF for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

PDB for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

3D PDB for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

SMILES for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

INCHI for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

Structure for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)

3D Structure for NP0322012 ((1z)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-en-1-yl formate)