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Showing NP-Card for 2,2,4-Trimethyl-1,3-dioxolane (NP0335718)

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Record Information
Version2.0
Created at2024-09-11 02:54:18 UTC
Updated at2024-09-11 02:54:18 UTC
NP-MRD IDNP0335718
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2,4-Trimethyl-1,3-dioxolane
Description 2,2,4-Trimethyl-1,3-dioxolane was first documented in 2020 (PMID: 32283657). Based on a literature review a small amount of articles have been published on 2,2,4-Trimethyl-1,3-dioxolane (PMID: 36899913).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)


  Mrv2104 05262305262D          

  8  8  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)

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3D SDF for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)

  Mrv2104 05262305262D          

  8  8  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3

> <INCHI_KEY>
ALTFLAPROMVXNX-UHFFFAOYNA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.16

> <EXACT_MASS>
116.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.917557998926343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,4-trimethyl-1,3-dioxolane

> <JCHEM_LOGP>
0.9103205596666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057365600263114

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
31.179399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,2,4-trimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)
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PDB for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)
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       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    5    7                                                       
CONECT    5    1    4    8                                                  
CONECT    6    2    3    7    8                                             
CONECT    7    4    6                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)
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SMILES for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)
CC1COC(C)(C)O1
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INCHI for NP0335718 (2,2,4-Trimethyl-1,3-dioxolane)
InChI=1/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3
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SynonymsNot Available
Chemical FormulaC6H12O2
Average Mass116.1600 Da
Monoisotopic Mass116.08373 Da
IUPAC Name2,2,4-trimethyl-1,3-dioxolane
Traditional Name2,2,4-trimethyl-1,3-dioxolane
CAS Registry NumberNot Available
SMILES
CC1COC(C)(C)O1
InChI Identifier
InChI=1/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3
InChI KeyALTFLAPROMVXNX-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.91ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.18 m³·mol⁻¹ChemAxon
Polarizability12.92 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Szwajczak E, Sierka E, Ludynia M: Potential Role of Low-Molecular-Weight Dioxolanes as Adjuvants for Glyphosate-Based Herbicides Using Photosystem II as an Early Post-Treatment Determinant. Cells. 2023 Feb 28;12(5):777. doi: 10.3390/cells12050777. [PubMed:36899913  ] 
  2. Samoilov V, Ni D, Goncharova A, Zarezin D, Kniazeva M, Ladesov A, Kosyakov D, Bermeshev M, Maximov A: Bio-Based Solvents and Gasoline Components From Renewable 2,3-Butanediol and 1,2-Propanediol: Synthesis and Characterization. Molecules. 2020 Apr 9;25(7):1723. doi: 10.3390/molecules25071723. [PubMed:32283657  ]