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Showing NP-Card for (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde (NP0333873)

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Record Information
Version2.0
Created at2024-09-09 21:03:13 UTC
Updated at2024-09-09 21:03:13 UTC
NP-MRD IDNP0333873
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde
DescriptionIt is used as a food additive.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)


  Mrv2104 05242323352D          

 12 12  0  0  0  0            999 V2000
   -1.3713    4.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    3.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

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3D SDF for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

  Mrv2104 05242323352D          

 12 12  0  0  0  0            999 V2000
   -1.3713    4.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    3.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)CC1C=O

> <INCHI_IDENTIFIER>
InChI=1/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3

> <INCHI_KEY>
HVRSGXFUZOKZNT-UHFFFAOYNA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.324427749907578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

> <JCHEM_LOGP>
2.6446147473333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.249302942062354

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033282838845249

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.9438

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)
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PDB for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.560   7.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.067   7.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.468   4.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.647   5.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.380   6.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.659  -1.985   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   11                                                       
CONECT    7   10   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2    5                                                  
CONECT   10    7    8   11                                                  
CONECT   11    3    6    7   10                                             
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)
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SMILES for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)
CC(C)=CCCC1(C)CC1C=O
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INCHI for NP0333873 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)
InChI=1/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H18O
Average Mass166.2640 Da
Monoisotopic Mass166.13577 Da
IUPAC Name2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde
Traditional Name2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC1(C)CC1C=O
InChI Identifier
InChI=1/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3
InChI KeyHVRSGXFUZOKZNT-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 organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic oxides  
Sub ClassNot Available
Direct ParentOrganic oxides  
Alternative Parents
Substituents
  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.64ChemAxon
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.94 m³·mol⁻¹ChemAxon
Polarizability20.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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