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Showing NP-Card for 2-Ethyl-1,3,3-trimethyl-2-norbornanol (NP0335058)

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Record Information
Version2.0
Created at2024-09-10 23:42:37 UTC
Updated at2024-09-10 23:42:37 UTC
NP-MRD IDNP0335058
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethyl-1,3,3-trimethyl-2-norbornanol
Description 2-Ethyl-1,3,3-trimethyl-2-norbornanol was first documented in 2021 (PMID: 33567316). Based on a literature review very few articles have been published on 2-Ethyl-1,3,3-trimethyl-2-norbornanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)


  Mrv2104 05262302142D          

 13 14  0  0  0  0            999 V2000
   -1.0959    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

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3D SDF for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

  Mrv2104 05262302142D          

 13 14  0  0  0  0            999 V2000
   -1.0959    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)C(C)(C)C2CCC1(C)C2

> <INCHI_IDENTIFIER>
InChI=1/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3

> <INCHI_KEY>
KIPCKEJKGCXRGA-UHFFFAOYNA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.307

> <EXACT_MASS>
182.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.10368093692199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_LOGP>
2.9484644076666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.1033471349828386

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.3225

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl fenchol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)
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PDB for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.046   0.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.046  -1.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.713  -2.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -1.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616   0.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.713   0.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.203  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.713   2.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.951  -2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.616  -3.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.799   1.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.491   3.157   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.046  -0.344   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    9   10                                             
CONECT    5    4    6   11   13                                             
CONECT    6    1    5    7    8                                             
CONECT    7    3    6                                                       
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)
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SMILES for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)
CCC1(O)C(C)(C)C2CCC1(C)C2
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INCHI for NP0335058 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)
InChI=1/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3
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SynonymsNot Available
Chemical FormulaC12H22O
Average Mass182.3070 Da
Monoisotopic Mass182.16707 Da
IUPAC Name2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
Traditional Name2-ethyl fenchol
CAS Registry NumberNot Available
SMILES
CCC1(O)C(C)(C)C2CCC1(C)C2
InChI Identifier
InChI=1/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3
InChI KeyKIPCKEJKGCXRGA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.95ChemAxon
pKa (Strongest Basic)0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability22.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Api AM, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Kumar M, Lapczynski A, Lavelle M, Lee I, Liebler DC, Moustakas H, Na M, Penning TM, Ritacco G, Romine J, Sadekar N, Schultz TW, Selechnik D, Siddiqi F, Sipes IG, Sullivan G, Thakkar Y, Tokura Y: RIFM fragrance ingredient safety assessment, 2-ethyl-1,3,3-trimethyl-2-norbornanol, CAS Registry Number 18368-91-7. Food Chem Toxicol. 2021 Mar;149 Suppl 1:112052. doi: 10.1016/j.fct.2021.112052.  Epub 2021 Feb 7. [PubMed:33567316  ]