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Showing NP-Card for 7-methylcycloocta-1,3,5-triene (NP0220775)

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Record Information
Version2.0
Created at2022-09-05 22:11:02 UTC
Updated at2022-09-05 22:11:02 UTC
NP-MRD IDNP0220775
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-methylcycloocta-1,3,5-triene
Description7-Methylcycloocta-1,3,5-triene belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. 7-methylcycloocta-1,3,5-triene is found in Cutleria multifida. 7-Methylcycloocta-1,3,5-triene is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0220775 (7-methylcycloocta-1,3,5-triene)


  Mrv1533004241514142D          

  9  9  0  0  0  0            999 V2000
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for NP0220775 (7-methylcycloocta-1,3,5-triene)

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3D SDF for NP0220775 (7-methylcycloocta-1,3,5-triene)

  Mrv1533004241514142D          

  9  9  0  0  0  0            999 V2000
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h2-7,9H,8H2,1H3

> <INCHI_KEY>
WJMMNEZYPXXEBJ-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.195

> <EXACT_MASS>
120.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.438948190218603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methylcycloocta-1,3,5-triene

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.757803446333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.70640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methylcycloocta-1,3,5-triene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0220775 (7-methylcycloocta-1,3,5-triene)
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PDB for NP0220775 (7-methylcycloocta-1,3,5-triene)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.859   4.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   2.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.282   2.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.871   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.282  -0.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.859  -1.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.436  -0.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0220775 (7-methylcycloocta-1,3,5-triene)
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SMILES for NP0220775 (7-methylcycloocta-1,3,5-triene)
CC1CC=CC=CC=C1
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INCHI for NP0220775 (7-methylcycloocta-1,3,5-triene)
InChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h2-7,9H,8H2,1H3
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SynonymsNot Available
Chemical FormulaC9H12
Average Mass120.1950 Da
Monoisotopic Mass120.09390 Da
IUPAC Name7-methylcycloocta-1,3,5-triene
Traditional Name7-methylcycloocta-1,3,5-triene
CAS Registry NumberNot Available
SMILES
CC1CC=CC=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h2-7,9H,8H2,1H3
InChI KeyWJMMNEZYPXXEBJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cutleria multifidaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentCycloalkenes  
Alternative Parents
Substituents
  • Cycloalkene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • 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
logP3.65ALOGPS
logP2.76ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.71 m³·mol⁻¹ChemAxon
Polarizability14.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound73094322  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]