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Showing NP-Card for 3-Methylbut-1-ene (NP0046584)

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Record Information
Version2.0
Created at2022-03-17 20:08:17 UTC
Updated at2022-03-17 20:08:17 UTC
NP-MRD IDNP0046584
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylbut-1-ene
Description 3-Methylbut-1-ene was first documented in 2014 (PMID: 24511538).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046584 (3-Methylbut-1-ene)


  Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
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3D MOL for NP0046584 (3-Methylbut-1-ene)

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3D SDF for NP0046584 (3-Methylbut-1-ene)

  Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3

> <INCHI_KEY>
YHQXBTXEYZIYOV-UHFFFAOYSA-N

> <FORMULA>
C5H10

> <MOLECULAR_WEIGHT>
70.1329

> <EXACT_MASS>
70.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.321090773554001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-1-ene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.225031672666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.7989

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-butene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046584 (3-Methylbut-1-ene)
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PDB for NP0046584 (3-Methylbut-1-ene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0046584 (3-Methylbut-1-ene)
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SMILES for NP0046584 (3-Methylbut-1-ene)
CC(C)C=C
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INCHI for NP0046584 (3-Methylbut-1-ene)
InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3
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View in JSmol
Synonyms
ValueSource
(CH3)2CHCH=ch2ChEBI
2-Methyl-3-buteneChEBI
3-Methyl-1-buteneChEBI
3-Methylbutene-1ChEBI
alpha-IsoamyleneChEBI
IsopenteneChEBI
IsopropylethyleneChEBI
VinylisopropylChEBI
a-IsoamyleneGenerator
Α-isoamyleneGenerator
Chemical FormulaC5H10
Average Mass70.1329 Da
Monoisotopic Mass70.07825 Da
IUPAC Name3-methylbut-1-ene
Traditional Name3-methyl-1-butene
CAS Registry Number563-45-1
SMILES
CC(C)C=C
InChI Identifier
InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3
InChI KeyYHQXBTXEYZIYOV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassUnsaturated aliphatic hydrocarbons  
Direct ParentUnsaturated aliphatic hydrocarbons  
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Alkene
    • 

  • Acyclic olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.3ALOGPS
logP2.23ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.8 m³·mol⁻¹ChemAxon
Polarizability9.32 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 IDFDB005083  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11239  
PDB IDNot Available
ChEBI ID77914  
Good Scents IDNot Available
References
General References
  1. Westphal GA, Tushaus C, Monse C, Rosenkranz N, Bruning T, Bunger J: Amylenes do not lead to bacterial mutagenicity in contrast to structurally related epoxides. Biomed Res Int. 2014;2014:592434. doi: 10.1155/2014/592434. Epub 2014 Jan 6. [PubMed:24511538  ]