NP-MRD: Showing NP-Card for 1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane (NP0211650)

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Record Information

Version

2.0

Created at

2022-09-05 10:01:29 UTC

Updated at

2022-09-05 10:01:29 UTC

NP-MRD ID

NP0211650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

Description

1-Ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane is found in Abies nordmanniana, Achillea abrotanoides, Aframomum melegueta, Ageratum conyzoides, Alpinia conchigera, Artemisia arborescens, Artemisia herba-alba, Artemisia thuscula, Asarum fauriei, Asarum lutchuense, Asarum megacalyx, Baccharis dracunculifolia, Callicarpa japonica, Cannabis sativa, Cantinoa mutabilis, Carum carvi, Chromolaena laevigata, Chromolaena odorata, Citrus unshiu, Cleistopholis patens, Clinopodium serpyllifolium, Conyza sumatrensis, Croton tricolor, Curcuma aeruginosa, Curcuma amada, Curcuma picta, Cyclotrichium niveum, Cymbopogon martinii, Dacrydium nidulum, Eremanthus arboreus, Grindelia pulchella, Hedychium spicatum, Humulus lupulus, Hypericum androsaemum, Mesosphaerum suaveolens, Juniperus comitana, Larix gmelinii, Larix gmelinii, Larix sibirica, Leplaea cedrata, Melaleuca alternifolia, Melissa officinalis, Micromeria biflora, Micromeria myrtifolia, Ocimum basilicum, Ocimum campechianum, Olearia phlogopappa, Origanum hypericifolium, Origanum sipyleum, Origanum vulgare, Pectis brevipedunculata, Pelargonium citronellum, Pelargonium endlicherianum, Petroselinum crispum, Picea koraiensis, Pilocarpus jaborandi, Pimpinella serbica, Pinus pumila, Piper marginatum, Piper obliquum, Salvia caespitosa, Salvia cuspidata, Solidago canadensis, Stevia rebaudiana, Stoebe plumosa, Tagetes lucida, Tagetes minuta, Teucrium cyprium, Thymus longicaulis, Tithonia diversifolia, Trichostema dichotomum, Trigonella foenum-graecum, Vitex agnus-castus, Vitex negundo and Zanthoxylum zanthoxyloides. Based on a literature review very few articles have been published on 1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.0118   -2.2278   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -2.1430    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.3370   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4180   -2.0048   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.6856    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.5689    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.4588    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.9845   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    2.0327   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.5134    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.9137   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    0.1088   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8027    0.3749   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    0.8563    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.3891    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.2874    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -1.7037   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -2.8333    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -2.7398    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -1.3381   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -2.3787   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -2.9073   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.3181    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -2.3630    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -0.0862    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.9904    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    2.9894   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.7146   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    2.2123   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    0.5182    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    1.1306    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -0.5409    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    0.8222   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.9991   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -0.4199   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    0.5871   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    1.2843   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -0.6134    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    1.0065    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.5273   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    2.5123    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.9764    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  2  3
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  1
  2  1  2  3
  3 12  1  0
 12 13  1  0
 12 11  1  0
 12 14  1  1
 14 16  1  0
 14 15  2  3
 11  7  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
  6 25  1  0
  6 26  1  0
  5 23  1  0
  5 24  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  2 19  1  0
  1 17  1  0
  1 18  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 11 33  1  0
 11 34  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652309052212012D          

 16 16  0  0  0  0            999 V2000
    2.0572    1.7262    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
    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
    1.4289    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.4958    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
  3  4  1  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C1CCC(C)(C=C)C(C)(C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26/c1-8-15(6)10-9-14(12(2)3)11-16(15,7)13(4)5/h8H,1,4,9-11H2,2-3,5-7H3

> <INCHI_KEY>
DUCIYIHTTCVNJA-UHFFFAOYSA-N

> <FORMULA>
C16H26

> <MOLECULAR_WEIGHT>
218.384

> <EXACT_MASS>
218.203450837

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.696315009826215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

> <JCHEM_LOGP>
4.935436603333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
73.5072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       3.840   3.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.539   1.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.816   2.846   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.093   4.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.355   2.792   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   12                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11    3   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   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆

Average Mass

218.3840 Da

Monoisotopic Mass

218.20345 Da

IUPAC Name

1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

Traditional Name

1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

CAS Registry Number

Not Available

SMILES

CC(C)=C1CCC(C)(C=C)C(C)(C1)C(C)=C

InChI Identifier

InChI=1S/C16H26/c1-8-15(6)10-9-14(12(2)3)11-16(15,7)13(4)5/h8H,1,4,9-11H2,2-3,5-7H3

InChI Key

DUCIYIHTTCVNJA-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

Species Name	Source	Reference
Abies nordmanniana	LOTUS Database	35616633
Achillea abrotanoides	LOTUS Database	35616633
Aframomum melegueta	LOTUS Database	35616633
Ageratum conyzoides	LOTUS Database	35616633
Alpinia conchigera	LOTUS Database	35616633
Artemisia arborescens	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia thuscula	LOTUS Database	35616633
Asarum fauriei	LOTUS Database	35616633
Asarum lutchuense	LOTUS Database	35616633
Asarum megacalyx	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Callicarpa japonica	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Cantinoa mutabilis	LOTUS Database	35616633
Carum carvi	LOTUS Database	35616633
Chromolaena laevigata	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Citrus unshiu	LOTUS Database	35616633
Cleistopholis patens	LOTUS Database	35616633
Clinopodium serpyllifolium	LOTUS Database	35616633
Conyza sumatrensis	LOTUS Database	35616633
Croton tricolor	LOTUS Database	35616633
Curcuma aeruginosa	LOTUS Database	35616633
Curcuma amada	LOTUS Database	35616633
Curcuma picta	LOTUS Database	35616633
Cyclotrichium niveum	LOTUS Database	35616633
Cymbopogon martinii	LOTUS Database	35616633
Dacrydium nidulum	LOTUS Database	35616633
Eremanthus arboreus	LOTUS Database	35616633
Grindelia pulchella	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hypericum androsaemum	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Juniperus comitana	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Leplaea cedrata	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Melissa officinalis	LOTUS Database	35616633
Micromeria biflora	LOTUS Database	35616633
Micromeria myrtifolia	LOTUS Database	35616633
Ocimum basilicum	LOTUS Database	35616633
Ocimum campechianum	LOTUS Database	35616633
Olearia phlogopappa	LOTUS Database	35616633
Origanum hypericifolium	LOTUS Database	35616633
Origanum sipyleum	LOTUS Database	35616633
Origanum vulgare	LOTUS Database	35616633
Pectis brevipedunculata	LOTUS Database	35616633
Pelargonium citronellum	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Petroselinum crispum	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pilocarpus jaborandi	LOTUS Database	35616633
Pimpinella serbica	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Piper marginatum	LOTUS Database	35616633
Piper obliquum	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia cuspidata	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Stevia rebaudiana	LOTUS Database	35616633
Stoebe plumosa	LOTUS Database	35616633
Tagetes lucida	LOTUS Database	35616633
Tagetes minuta	LOTUS Database	35616633
Teucrium cyprium	LOTUS Database	35616633
Thymus longicaulis	LOTUS Database	35616633
Tithonia diversifolia	LOTUS Database	35616633
Trichostema dichotomum	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
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
logP	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.51 m³·mol⁻¹	ChemAxon
Polarizability	27.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

4475956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane (NP0211650)

MOL for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

3D MOL for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

3D SDF for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

3D-SDF for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

PDB for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

3D PDB for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

SMILES for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

INCHI for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

Structure for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)

3D Structure for NP0211650 (1-ethenyl-1,2-dimethyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane)