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Showing NP-Card for cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate (NP0338624)

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Record Information
Version2.0
Created at2024-09-11 16:28:08 UTC
Updated at2024-09-11 16:28:08 UTC
NP-MRD IDNP0338624
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)


  Mrv2104 05262319002D          

 13 13  0  0  0  0            999 V2000
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
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3D MOL for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

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3D SDF for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

  Mrv2104 05262319002D          

 13 13  0  0  0  0            999 V2000
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC1(C)OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3

> <INCHI_KEY>
GSIXJEIRJVOUFB-UHFFFAOYNA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.223

> <EXACT_MASS>
188.104858995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.715451074848055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

> <JCHEM_LOGP>
1.1142628593333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062863257677821

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
46.56690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)
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PDB for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)
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       2.798   2.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.991   7.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.093   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.132   3.556   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.133   2.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   5.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.467   6.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.799   3.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.467   3.556   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.799   5.096   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.466   2.786   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.931   4.032   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.561   4.802   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    9                                                            
CONECT    4    1   11                                                       
CONECT    5    8    9                                                       
CONECT    6    7   12                                                       
CONECT    7    2    6   13                                                  
CONECT    8    5   10   11                                                  
CONECT    9    3    5   12   13                                             
CONECT   10    8                                                            
CONECT   11    4    8                                                       
CONECT   12    6    9                                                       
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)
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SMILES for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)
CCOC(=O)CC1(C)OCC(C)O1
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INCHI for NP0338624 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)
InChI=1/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
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SynonymsNot Available
Chemical FormulaC9H16O4
Average Mass188.2230 Da
Monoisotopic Mass188.10486 Da
IUPAC Nameethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
Traditional Nameethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC1(C)OCC(C)O1
InChI Identifier
InChI=1/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
InChI KeyGSIXJEIRJVOUFB-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
logP1.11ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.57 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available