Showing NP-Card for 2,6,10-trimethyldodecane (NP0046761)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:29:07 UTC
Updated at2022-03-17 20:29:07 UTC
NP-MRD IDNP0046761
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6,10-trimethyldodecane
Description2,6,10-Trimethyldodecane, also known as farnesan, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, 2,6,10-trimethyldodecane is considered to be an isoprenoid lipid molecule. 2,6,10-trimethyldodecane is found in Dipterocarpus spp. and Homo sapiens (Exhaled breath). 2,6,10-Trimethyldodecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046761 (2,6,10-trimethyldodecane)

  Mrv0541 02241221452D          

 15 14  0  0  0  0            999 V2000
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
Download

3D MOL for NP0046761 (2,6,10-trimethyldodecane)

Download
3D SDF for NP0046761 (2,6,10-trimethyldodecane)
  Mrv0541 02241221452D          

 15 14  0  0  0  0            999 V2000
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3

> <INCHI_KEY>
YFHFHLSMISYUAQ-UHFFFAOYSA-N

> <FORMULA>
C15H32

> <MOLECULAR_WEIGHT>
212.4146

> <EXACT_MASS>
212.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.96668150988093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10-trimethyldodecane

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
6.659607171666666

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.66

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0046761 (2,6,10-trimethyldodecane)
Download
PDB for NP0046761 (2,6,10-trimethyldodecane)
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      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.240  -3.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.575  -3.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.909  -3.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Download
3D PDB for NP0046761 (2,6,10-trimethyldodecane)
Download
SMILES for NP0046761 (2,6,10-trimethyldodecane)
CCC(C)CCCC(C)CCCC(C)C
Download
INCHI for NP0046761 (2,6,10-trimethyldodecane)
InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3
Download
View in JSmol
Synonyms
ValueSource
FarnesanChEBI
Chemical FormulaC15H32
Average Mass212.4146 Da
Monoisotopic Mass212.25040 Da
IUPAC Name2,6,10-trimethyldodecane
Traditional Namefarnesane
CAS Registry Number3891-98-3
SMILES
CCC(C)CCCC(C)CCCC(C)C
InChI Identifier
InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3
InChI KeyYFHFHLSMISYUAQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dipterocarpus spp.Plant
Homo sapiens (Exhaled breath)Animalia
Juglans nigra L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Branched alkane
    • 

  • Acyclic alkane
    • 

  • Saturated hydrocarbon
    • 

  • Alkane
    • 

  • Hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP7.76ALOGPS
logP6.66ChemAxon
logS-6.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity70.66 m³·mol⁻¹ChemAxon
Polarizability29.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005822  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19773  
PDB IDNot Available
ChEBI ID36756  
Good Scents IDNot Available
References
General ReferencesNot Available