Showing NP-Card for 3-(Hydroxymethyl)-2-octanone (NP0337917)

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Record Information
Version2.0
Created at2024-09-11 13:02:04 UTC
Updated at2024-09-11 13:02:04 UTC
NP-MRD IDNP0337917
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(Hydroxymethyl)-2-octanone
Description Based on a literature review very few articles have been published on 3-(Hydroxymethyl)-2-octanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337917 (3-(Hydroxymethyl)-2-octanone)

  Mrv2104 05262315342D          

 11 10  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    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
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
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3D MOL for NP0337917 (3-(Hydroxymethyl)-2-octanone)

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3D SDF for NP0337917 (3-(Hydroxymethyl)-2-octanone)
  Mrv2104 05262315342D          

 11 10  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    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
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CO)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

> <INCHI_KEY>
XLFYWCDNLLZTIW-UHFFFAOYNA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.241

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.10275971949911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)octan-2-one

> <JCHEM_LOGP>
1.847305436999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.52722953672861

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.316244102392716

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6604484875300027

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.5749

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-2-octanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337917 (3-(Hydroxymethyl)-2-octanone)
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PDB for NP0337917 (3-(Hydroxymethyl)-2-octanone)
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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.921  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.255   0.413   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.255  -4.207   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    9   10                                                       
CONECT    8    2    9   11                                                  
CONECT    9    6    7    8                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0337917 (3-(Hydroxymethyl)-2-octanone)
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SMILES for NP0337917 (3-(Hydroxymethyl)-2-octanone)
CCCCCC(CO)C(C)=O
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INCHI for NP0337917 (3-(Hydroxymethyl)-2-octanone)
InChI=1/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H18O2
Average Mass158.2410 Da
Monoisotopic Mass158.13068 Da
IUPAC Name3-(hydroxymethyl)octan-2-one
Traditional Name3-(hydroxymethyl)-2-octanone
CAS Registry NumberNot Available
SMILES
CCCCCC(CO)C(C)=O
InChI Identifier
InChI=1/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3
InChI KeyXLFYWCDNLLZTIW-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
logP1.85ChemAxon
pKa (Strongest Acidic)15.32ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.57 m³·mol⁻¹ChemAxon
Polarizability19.1 ųChemAxon
Number of Rings0ChemAxon
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 ReferencesNot Available