NP-MRD: Showing NP-Card for 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol (NP0337285)

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Record Information

Version

2.0

Created at

2024-09-11 10:10:06 UTC

Updated at

2024-09-11 10:10:07 UTC

NP-MRD ID

NP0337285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312422D          

 16 17  0  0  0  0            999 V2000
   -2.1828   -3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1=C(O)C=CC(=C1)C1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3

> <INCHI_KEY>
IFUIILQWHYHIEK-UHFFFAOYNA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.256

> <EXACT_MASS>
224.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.118581458718936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

> <JCHEM_LOGP>
2.2685465629999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.864655338309595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.012958458698168

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
59.04870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

> <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      -4.075  -6.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.701  -4.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.675   0.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.580  -0.426   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.517  -0.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.954  -1.833   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.422  -1.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.859  -3.078   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.796  -3.400   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.698   1.905   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1   14                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    9   11                                                       
CONECT    7    8   15                                                       
CONECT    8    2    7   16                                                  
CONECT    9    4    6   12                                                  
CONECT   10    5   11   13                                                  
CONECT   11    6   10   14                                                  
CONECT   12    9   15   16                                                  
CONECT   13   10                                                            
CONECT   14    3   11                                                       
CONECT   15    7   12                                                       
CONECT   16    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₄

Average Mass

224.2560 Da

Monoisotopic Mass

224.10486 Da

IUPAC Name

2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

Traditional Name

2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

CAS Registry Number

Not Available

SMILES

CCOC1=C(O)C=CC(=C1)C1OCC(C)O1

InChI Identifier

InChI=1/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3

InChI Key

IFUIILQWHYHIEK-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	2.27	ChemAxon
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.05 m³·mol⁻¹	ChemAxon
Polarizability	24.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol (NP0337285)

MOL for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D MOL for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D SDF for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D-SDF for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

PDB for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D PDB for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

SMILES for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

INCHI for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

Structure for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D Structure for NP0337285 (2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)