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Showing NP-Card for 3-(Hydroxymethyl)-2-heptanone (NP0335793)

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Record Information
Version2.0
Created at2024-09-11 03:15:47 UTC
Updated at2024-09-11 03:15:48 UTC
NP-MRD IDNP0335793
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(Hydroxymethyl)-2-heptanone
Description3-(Hydroxymethyl)-2-heptanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 3-(Hydroxymethyl)-2-heptanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335793 (3-(Hydroxymethyl)-2-heptanone)


  Mrv2104 05262305482D          

 10  9  0  0  0  0            999 V2000
   -2.3645   -1.0164    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
   -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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for NP0335793 (3-(Hydroxymethyl)-2-heptanone)

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3D SDF for NP0335793 (3-(Hydroxymethyl)-2-heptanone)

  Mrv2104 05262305482D          

 10  9  0  0  0  0            999 V2000
   -2.3645   -1.0164    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
   -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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335793

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3

> <INCHI_KEY>
MHOXVRWQBOAOAU-UHFFFAOYNA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.214

> <EXACT_MASS>
144.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.97164783537282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.402736772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.527231554933774

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.316244298115365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6604484020316663

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.9739

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335793 (3-(Hydroxymethyl)-2-heptanone)
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PDB for NP0335793 (3-(Hydroxymethyl)-2-heptanone)
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      -4.414  -1.897   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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.921  -0.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.255   0.413   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    8    9                                                       
CONECT    7    2    8   10                                                  
CONECT    8    5    6    7                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0335793 (3-(Hydroxymethyl)-2-heptanone)
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SMILES for NP0335793 (3-(Hydroxymethyl)-2-heptanone)
CCCCC(CO)C(C)=O
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INCHI for NP0335793 (3-(Hydroxymethyl)-2-heptanone)
InChI=1/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O2
Average Mass144.2140 Da
Monoisotopic Mass144.11503 Da
IUPAC Name3-(hydroxymethyl)heptan-2-one
Traditional Name3-(hydroxymethyl)-2-heptanone
CAS Registry NumberNot Available
SMILES
CCCCC(CO)C(C)=O
InChI Identifier
InChI=1/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
InChI KeyMHOXVRWQBOAOAU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Beta-hydroxy ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP1.4ChemAxon
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 Count5ChemAxon
Refractivity40.97 m³·mol⁻¹ChemAxon
Polarizability16.97 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