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Showing NP-Card for cis-3-Ethoxy-p-menth-1-ene (NP0046881)

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Record Information
Version2.0
Created at2022-03-17 20:31:04 UTC
Updated at2022-03-17 20:31:04 UTC
NP-MRD IDNP0046881
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-3-Ethoxy-p-menth-1-ene
DescriptionCis-3-Ethoxy-p-menth-1-ene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Cis-3-Ethoxy-p-menth-1-ene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)


  Mrv0541 02241212472D          

 13 13  0  0  0  0            999 V2000
   -2.2347    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)

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3D SDF for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)

  Mrv0541 02241212472D          

 13 13  0  0  0  0            999 V2000
   -2.2347    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1C=C(C)CCC1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-5-13-12-8-10(4)6-7-11(12)9(2)3/h8-9,11-12H,5-7H2,1-4H3

> <INCHI_KEY>
IGDOLPGZDYSOBC-UHFFFAOYSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.8441116800783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethoxy-1-methyl-4-(propan-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.4145355840000002

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172051292552108

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
57.6411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethoxy-4-isopropyl-1-methylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)
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PDB for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.171   0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.838   0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.838  -1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.171  -2.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.505  -1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.505   0.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.171   2.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.171  -3.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.505  -4.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.838  -4.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.504  -2.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.170  -1.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.170   0.220   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)
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SMILES for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)
CCOC1C=C(C)CCC1C(C)C
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INCHI for NP0046881 (cis-3-Ethoxy-p-menth-1-ene)
InChI=1S/C12H22O/c1-5-13-12-8-10(4)6-7-11(12)9(2)3/h8-9,11-12H,5-7H2,1-4H3
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SynonymsNot Available
Chemical FormulaC12H22O
Average Mass182.3025 Da
Monoisotopic Mass182.16707 Da
IUPAC Name3-ethoxy-1-methyl-4-(propan-2-yl)cyclohex-1-ene
Traditional Name3-ethoxy-4-isopropyl-1-methylcyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CCOC1C=C(C)CCC1C(C)C
InChI Identifier
InChI=1S/C12H22O/c1-5-13-12-8-10(4)6-7-11(12)9(2)3/h8-9,11-12H,5-7H2,1-4H3
InChI KeyIGDOLPGZDYSOBC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Origanum majoranaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP4.13ALOGPS
logP3.41ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.64 m³·mol⁻¹ChemAxon
Polarizability22.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006337  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85842332  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available