NP-MRD: Showing NP-Card for 25-Methyl-10-triacontanone (NP0335483)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 01:48:55 UTC

Updated at

2024-09-11 01:48:55 UTC

NP-MRD ID

NP0335483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-Methyl-10-triacontanone

Description

Based on a literature review very few articles have been published on 25-Methyl-10-triacontanone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304212D          

 32 31  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4512   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0223   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  3  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
M  END


  Mrv2104 05262304212D          

 32 31  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4512   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0223   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  3  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C31H62O/c1-4-6-8-9-16-20-24-28-31(32)29-25-21-18-15-13-11-10-12-14-17-19-23-27-30(3)26-22-7-5-2/h30H,4-29H2,1-3H3

> <INCHI_KEY>
BRSOYKIAEJTKCP-UHFFFAOYNA-N

> <FORMULA>
C31H62O

> <MOLECULAR_WEIGHT>
450.836

> <EXACT_MASS>
450.480066616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.49769711065471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
25-methyltriacontan-10-one

> <JCHEM_LOGP>
12.908587223666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909679

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
145.02220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
25-methyltriacontan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.309  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.641  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.976  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.642  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.305  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.972  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.639  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.973  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.306  -5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.640  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.308  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.974  -5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.975  -4.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.307  -4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.641  -5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.636  -3.025   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   30                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   22                                                       
CONECT    8    6    9                                                       
CONECT    9    8   16                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   18                                                       
CONECT   16    9   20                                                       
CONECT   17   14   19                                                       
CONECT   18   15   21                                                       
CONECT   19   17   23                                                       
CONECT   20   16   24                                                       
CONECT   21   18   25                                                       
CONECT   22    7   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   30                                                       
CONECT   28   24   31                                                       
CONECT   29   25   31                                                       
CONECT   30    3   26   27                                                  
CONECT   31   28   29   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₆₂O

Average Mass

450.8360 Da

Monoisotopic Mass

450.48007 Da

IUPAC Name

25-methyltriacontan-10-one

Traditional Name

25-methyltriacontan-10-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC

InChI Identifier

InChI=1/C31H62O/c1-4-6-8-9-16-20-24-28-31(32)29-25-21-18-15-13-11-10-12-14-17-19-23-27-30(3)26-22-7-5-2/h30H,4-29H2,1-3H3

InChI Key

BRSOYKIAEJTKCP-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	12.91	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	145.02 m³·mol⁻¹	ChemAxon
Polarizability	64.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 25-Methyl-10-triacontanone (NP0335483)

MOL for NP0335483 (25-Methyl-10-triacontanone)

3D MOL for NP0335483 (25-Methyl-10-triacontanone)

3D SDF for NP0335483 (25-Methyl-10-triacontanone)

3D-SDF for NP0335483 (25-Methyl-10-triacontanone)

PDB for NP0335483 (25-Methyl-10-triacontanone)

3D PDB for NP0335483 (25-Methyl-10-triacontanone)

SMILES for NP0335483 (25-Methyl-10-triacontanone)

INCHI for NP0335483 (25-Methyl-10-triacontanone)

Structure for NP0335483 (25-Methyl-10-triacontanone)

3D Structure for NP0335483 (25-Methyl-10-triacontanone)