NP-MRD: Showing NP-Card for Rhodinyl isobutyrate (NP0337688)

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Record Information

Version

2.0

Created at

2024-09-11 11:56:42 UTC

Updated at

2024-09-11 11:56:42 UTC

NP-MRD ID

NP0337688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodinyl isobutyrate

Description

Rhodinyl isobutyrate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on Rhodinyl isobutyrate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314282D          

 16 15  0  0  0  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OCCC(C)CCCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3

> <INCHI_KEY>
KHCGLDOOFYZQKU-UHFFFAOYNA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.478626041570138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-yl 2-methylpropanoate

> <JCHEM_LOGP>
4.494636523333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065525333583388

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
67.7665

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-rhodinyl isobutyrate

> <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      -9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.264   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.739   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.929   6.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.072   4.001   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   13                                                       
CONECT    9   10   13                                                       
CONECT   10    9   16                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    4   14                                                  
CONECT   13    5    8    9                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
Rhodinyl isobutyric acid	Generator

Chemical Formula

C₁₄H₂₆O₂

Average Mass

226.3600 Da

Monoisotopic Mass

226.19328 Da

IUPAC Name

3,7-dimethyloct-7-en-1-yl 2-methylpropanoate

Traditional Name

(+/-)-rhodinyl isobutyrate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCCC(C)CCCC(C)=C

InChI Identifier

InChI=1/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3

InChI Key

KHCGLDOOFYZQKU-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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.49	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.77 m³·mol⁻¹	ChemAxon
Polarizability	28.48 Å³	ChemAxon
Number of Rings	0	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

Showing NP-Card for Rhodinyl isobutyrate (NP0337688)

MOL for NP0337688 (Rhodinyl isobutyrate)

3D MOL for NP0337688 (Rhodinyl isobutyrate)

3D SDF for NP0337688 (Rhodinyl isobutyrate)

3D-SDF for NP0337688 (Rhodinyl isobutyrate)

PDB for NP0337688 (Rhodinyl isobutyrate)

3D PDB for NP0337688 (Rhodinyl isobutyrate)

SMILES for NP0337688 (Rhodinyl isobutyrate)

INCHI for NP0337688 (Rhodinyl isobutyrate)

Structure for NP0337688 (Rhodinyl isobutyrate)

3D Structure for NP0337688 (Rhodinyl isobutyrate)