NP-MRD: Showing NP-Card for 2,2,6,10,14-Pentamethylpentadecanoic acid (NP0337428)

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Record Information

Version

2.0

Created at

2024-09-11 10:49:41 UTC

Updated at

2024-09-11 10:49:41 UTC

NP-MRD ID

NP0337428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2,6,10,14-Pentamethylpentadecanoic acid

Description

2,2,6,10,14-Pentamethylpentadecanoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on 2,2,6,10,14-Pentamethylpentadecanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262313212D          

 22 21  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
   -4.8395    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.1599    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
   -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
   -4.1250    2.8579    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
   -1.2671    2.8579    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
    3.0197    2.8579    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
   -1.9816    2.4454    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
    4.4487    2.0329    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
    5.1631    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)

> <INCHI_KEY>
FDHVMORBQIKTOA-UHFFFAOYNA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.538

> <EXACT_MASS>
312.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64307850006155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,6,10,14-pentamethylpentadecanoic acid

> <JCHEM_LOGP>
7.772071982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.991554553661663

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.20389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6,10,14-pentamethylpentadecanoic acid

> <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      -9.034   3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699   3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.636   3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.201   3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.741   5.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.366   4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032   4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.303   4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.700   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.033   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.365   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.302   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.969   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.637   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.034   4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.699   4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.636   4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.304   3.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.971   4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.638   4.565   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.304   2.255   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   20                                                            
CONECT    6   20                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   17                                                       
CONECT   13    8   18                                                       
CONECT   14    9   18                                                       
CONECT   15    9   20                                                       
CONECT   16    1    2   10                                                  
CONECT   17    3   11   12                                                  
CONECT   18    4   13   14                                                  
CONECT   19   20   21   22                                                  
CONECT   20    5    6   15   19                                             
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
2,2,6,10,14-Pentamethylpentadecanoate	Generator

Chemical Formula

C₂₀H₄₀O₂

Average Mass

312.5380 Da

Monoisotopic Mass

312.30283 Da

IUPAC Name

2,2,6,10,14-pentamethylpentadecanoic acid

Traditional Name

2,2,6,10,14-pentamethylpentadecanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(O)=O

InChI Identifier

InChI=1/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22)

InChI Key

FDHVMORBQIKTOA-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	7.77	ChemAxon
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	95.2 m³·mol⁻¹	ChemAxon
Polarizability	40.64 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

Showing NP-Card for 2,2,6,10,14-Pentamethylpentadecanoic acid (NP0337428)

MOL for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D MOL for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D SDF for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D-SDF for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

PDB for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D PDB for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

SMILES for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

INCHI for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

Structure for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)

3D Structure for NP0337428 (2,2,6,10,14-Pentamethylpentadecanoic acid)