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Showing NP-Card for 4-Methyl-2-pentyl-1,3-dioxolane (NP0337801)

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Record Information
Version2.0
Created at2024-09-11 12:32:04 UTC
Updated at2024-09-11 12:32:05 UTC
NP-MRD IDNP0337801
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyl-2-pentyl-1,3-dioxolane
Description Based on a literature review very few articles have been published on 4-Methyl-2-pentyl-1,3-dioxolane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337801 (4-Methyl-2-pentyl-1,3-dioxolane)


  Mrv2104 05262315042D          

 11 11  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0337801 (4-Methyl-2-pentyl-1,3-dioxolane)

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3D SDF for NP0337801 (4-Methyl-2-pentyl-1,3-dioxolane)

  Mrv2104 05262315042D          

 11 11  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
GWMSIWCZZKMUQM-UHFFFAOYNA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.241

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.36600437510838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-pentyl-1,3-dioxolane

> <JCHEM_LOGP>
2.632836957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878950969861

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
44.42940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-pentyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337801 (4-Methyl-2-pentyl-1,3-dioxolane)
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PDB for NP0337801 (4-Methyl-2-pentyl-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      -1.281   6.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.356   4.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.052   5.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.720   5.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.054   3.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.824   4.801   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.387   5.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.548   3.788   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.794   5.946   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    2    7   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337801 (4-Methyl-2-pentyl-1,3-dioxolane)
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SMILES for NP0337801 (4-Methyl-2-pentyl-1,3-dioxolane)
CCCCCC1OCC(C)O1
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INCHI for NP0337801 (4-Methyl-2-pentyl-1,3-dioxolane)
InChI=1/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
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SynonymsNot Available
Chemical FormulaC9H18O2
Average Mass158.2410 Da
Monoisotopic Mass158.13068 Da
IUPAC Name4-methyl-2-pentyl-1,3-dioxolane
Traditional Name4-methyl-2-pentyl-1,3-dioxolane
CAS Registry NumberNot Available
SMILES
CCCCCC1OCC(C)O1
InChI Identifier
InChI=1/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
InChI KeyGWMSIWCZZKMUQM-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
logP2.63ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.43 m³·mol⁻¹ChemAxon
Polarizability19.37 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