NP-MRD: Showing NP-Card for 1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene (NP0256548)

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Record Information

Version

2.0

Created at

2022-09-07 21:25:17 UTC

Updated at

2022-09-07 21:25:17 UTC

NP-MRD ID

NP0256548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene

Description

1-Methyl-3-(1,2,2-trimethylcyclopentyl)benzene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene is found in Herbertus aduncus, Herbertus sakuraii and Mastigophora diclados. 1-Methyl-3-(1,2,2-trimethylcyclopentyl)benzene is possibly neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171515242D          

 15 16  0  0  0  0            999 V2000
    2.9545    5.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=CC(=C1)C1(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-12-7-5-8-13(11-12)15(4)10-6-9-14(15,2)3/h5,7-8,11H,6,9-10H2,1-4H3

> <INCHI_KEY>
BBZBREYBGRYINI-UHFFFAOYSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.341

> <EXACT_MASS>
202.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.331448726668192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
5.044201119666666

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.1886

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.515  10.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.991   8.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.497   8.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.973   6.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.943   5.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.436   6.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.960   7.475   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.406   4.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.375   6.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.652   3.961   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.176   2.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.636   2.496   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.160   3.961   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.650   3.656   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.118   5.094   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10   13                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂

Average Mass

202.3410 Da

Monoisotopic Mass

202.17215 Da

IUPAC Name

1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene

Traditional Name

1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(=C1)C1(C)CCCC1(C)C

InChI Identifier

InChI=1S/C15H22/c1-12-7-5-8-13(11-12)15(4)10-6-9-14(15,2)3/h5,7-8,11H,6,9-10H2,1-4H3

InChI Key

BBZBREYBGRYINI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Herbertus aduncus	LOTUS Database	35616633
Herbertus sakuraii	LOTUS Database	35616633
Mastigophora diclados	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

Herbertane sesquiterpenoid
Sesquiterpenoid
Toluene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	6.07	ALOGPS
logP	5.04	ChemAxon
logS	-5.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.19 m³·mol⁻¹	ChemAxon
Polarizability	25.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11117120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene (NP0256548)

MOL for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

3D MOL for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

3D SDF for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

3D-SDF for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

PDB for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

3D PDB for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

SMILES for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

INCHI for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

Structure for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)

3D Structure for NP0256548 (1-methyl-3-(1,2,2-trimethylcyclopentyl)benzene)