NP-MRD: Showing NP-Card for 2-(2-Hydroxy-4-methylphenyl)-3-pentanone (NP0336977)

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Record Information

Version

2.0

Created at

2024-09-11 08:42:47 UTC

Updated at

2024-09-11 08:42:47 UTC

NP-MRD ID

NP0336977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-Hydroxy-4-methylphenyl)-3-pentanone

Description

2-(2-Hydroxy-4-methylphenyl)-3-pentanone belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 2-(2-Hydroxy-4-methylphenyl)-3-pentanone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311152D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C(C)C1=C(O)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3

> <INCHI_KEY>
XKKGHYTULRMGQQ-UHFFFAOYNA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.258

> <EXACT_MASS>
192.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.809763166733262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-4-methylphenyl)pentan-3-one

> <JCHEM_LOGP>
3.3939978210000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.801384640151724

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391520834220032

> <JCHEM_PKA_STRONGEST_BASIC>
-6.019589221370975

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
57.140200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-4-methylphenyl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8   12                                                       
CONECT    8    2    5    7                                                  
CONECT    9    3   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    4    9   13                                                  
CONECT   12    7   10   14                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₂

Average Mass

192.2580 Da

Monoisotopic Mass

192.11503 Da

IUPAC Name

2-(2-hydroxy-4-methylphenyl)pentan-3-one

Traditional Name

2-(2-hydroxy-4-methylphenyl)pentan-3-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C(C)C1=C(O)C=C(C)C=C1

InChI Identifier

InChI=1/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3

InChI Key

XKKGHYTULRMGQQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.39	ChemAxon
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.14 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-(2-Hydroxy-4-methylphenyl)-3-pentanone (NP0336977)

MOL for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D MOL for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D SDF for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D-SDF for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

PDB for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D PDB for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

SMILES for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

INCHI for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

Structure for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D Structure for NP0336977 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)