NP-MRD: Showing NP-Card for methyl 4,10-dimethyldodecanoate (NP0267044)

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Record Information

Version

1.0

Created at

2022-09-08 11:41:37 UTC

Updated at

2022-09-08 11:41:38 UTC

NP-MRD ID

NP0267044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,10-dimethyldodecanoate

Description

Methyl 4,10-dimethyldodecanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. It was first documented in 2022 (PMID: 36104165). Based on a literature review a significant number of articles have been published on methyl 4,10-dimethyldodecanoate (PMID: 36104164) (PMID: 36104163) (PMID: 36104162) (PMID: 36104161) (PMID: 36104160) (PMID: 36104159).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.5511    0.1157    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032    1.2549    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    0.6905   -0.2363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2988    1.8759   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.3130    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.0889    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.2845    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -1.2581    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.3636    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -1.1662    0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2231   -1.9868   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.1741    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -0.7972   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    0.3080   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    0.7986    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    0.8312   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    1.8992   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433   -0.3456    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6138    0.4366    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2651   -0.6755   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465    2.0630   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868    1.6879    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    0.2984   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    2.8005   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    2.0224    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    1.8977   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -1.0109    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.2155    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -1.8466   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.7555    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.3280    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.3739   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.8656    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.8399   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    0.2991   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.2991    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -1.8240    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -2.3672   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -2.8441   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.4252   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.3583    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.5593   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -1.4761    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -1.3446   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    2.2018   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.7667   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    1.6712   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END


  Mrv1652309082213412D          

 17 16  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    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
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCC(C)CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-5-13(2)9-7-6-8-10-14(3)11-12-15(16)17-4/h13-14H,5-12H2,1-4H3

> <INCHI_KEY>
DLAGEJXIKKDOFI-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.403

> <EXACT_MASS>
242.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.330741397302283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,10-dimethyldodecanoate

> <JCHEM_LOGP>
5.198240366333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02408779515422

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.54589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,10-dimethyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.552   5.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.887   6.668   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4,10-dimethyldodecanoic acid	Generator

Chemical Formula

C₁₅H₃₀O₂

Average Mass

242.4030 Da

Monoisotopic Mass

242.22458 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCC(C)CCC(=O)OC

InChI Identifier

InChI=1S/C15H30O2/c1-5-13(2)9-7-6-8-10-14(3)11-12-15(16)17-4/h13-14H,5-12H2,1-4H3

InChI Key

DLAGEJXIKKDOFI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

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

78434582

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bamat NA, Orians CM, Abbasi S, Morley CJ, Ross Russell R, Panitch HB, Handley SC, Foglia EE, Posencheg MA, Kirpalani H: Use of ventilation/perfusion mismatch to guide individualised CPAP level selection in preterm infants: a feasibility trial. Arch Dis Child Fetal Neonatal Ed. 2022 Sep 14. pii: archdischild-2022-324474. doi: 10.1136/archdischild-2022-324474. [PubMed:36104165 ]
Kopel D, Gottschalk CH: The Epidemiology of Primary Headache Disorders. Semin Neurol. 2022 Sep 14. doi: 10.1055/a-1942-6823. [PubMed:36104164 ]
Cleary NM, O'Gorman A: Hyaluronidase for localised infusion site reaction during continuous subcutaneous infusion. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003909. doi: 10.1136/spcare-2022-003909. [PubMed:36104163 ]
Hayes J, Waldron D, Levins KJ, Gaffney L, Azhar M, Beatty S, Mannion E: Methadone prescribed as an analgesic by a specialist palliative medicine team in an acute hospital inpatient setting: retrospective study. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003586. doi: 10.1136/spcare-2022-003586. [PubMed:36104162 ]
Peiro I, Milla J, Arribas L, Hurtos L, Gonzalez-Tampan AR, Bellver M, Fort E, Molina-Mata K, Joudanin JR, Valcarcel J, Gonzalez-Barboteo J: Venting percutaneous radiologic gastrostomy in malignant bowel obstruction: safety and effectiveness in a comprehensive cancer centre. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003895. doi: 10.1136/spcare-2022-003895. [PubMed:36104161 ]
Cheng J, Yu Q, Tu K, Wang J, Zhang L, Cheng Z: Hierarchical Self-Assembly of Triphilic Main-Chain-Type Semifluorinated Alternating Graft Copolymers in Aqueous Solution. Macromol Rapid Commun. 2022 Sep 14:e2200570. doi: 10.1002/marc.202200570. [PubMed:36104160 ]
Khasawneh A, Kratzke I, Adapa K, Marks L, Mazur L: Effect of Notes' Access and Complexity on OpenNotes' Utility. Appl Clin Inform. 2022 Oct;13(5):1015-1023. doi: 10.1055/a-1942-6889. Epub 2022 Sep 14. [PubMed:36104159 ]
Schiel R, Block M, Stein G, Steveling A, Lucking S, Scherberich J: Serum uromodulin in children and adolescents with type 1 diabetes mellitus and controls: Its potential role in kidney health. Exp Clin Endocrinol Diabetes. 2022 Sep 14. doi: 10.1055/a-1944-2686. [PubMed:36104158 ]
Ury E: Mental health conditions of pandemic healthcare workers: findings from a systematic review and meta-analysis. Evid Based Nurs. 2022 Sep 14. pii: ebnurs-2022-103552. doi: 10.1136/ebnurs-2022-103552. [PubMed:36104157 ]
Abdollahi S, Ardekanizadeh NH, Poorhosseini SM, Gholamalizadeh M, Roumi Z, Goodarzi MO, Doaei S: Unravelling the Complex Interactions Between the FTO Gene, Lifestyle, and Cancer. Adv Nutr. 2022 Sep 14. pii: 6698714. doi: 10.1093/advances/nmac101. [PubMed:36104156 ]
LOTUS database [Link]

Showing NP-Card for methyl 4,10-dimethyldodecanoate (NP0267044)

MOL for NP0267044 (methyl 4,10-dimethyldodecanoate)

3D MOL for NP0267044 (methyl 4,10-dimethyldodecanoate)

3D SDF for NP0267044 (methyl 4,10-dimethyldodecanoate)

3D-SDF for NP0267044 (methyl 4,10-dimethyldodecanoate)

PDB for NP0267044 (methyl 4,10-dimethyldodecanoate)

3D PDB for NP0267044 (methyl 4,10-dimethyldodecanoate)

SMILES for NP0267044 (methyl 4,10-dimethyldodecanoate)

INCHI for NP0267044 (methyl 4,10-dimethyldodecanoate)

Structure for NP0267044 (methyl 4,10-dimethyldodecanoate)

3D Structure for NP0267044 (methyl 4,10-dimethyldodecanoate)