Np mrd loader

Record Information
Version2.0
Created at2024-09-11 15:04:44 UTC
Updated at2024-09-11 15:04:45 UTC
NP-MRD IDNP0338362
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylpropyl (2E)-butenoate
Description2-Methylpropyl (2E)-butenoate, also known as 2-methylpropyl crotonate or crotonic acid, isobutyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylpropyl (2E)-butenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methylpropyl (2E)-butenoate is a dry, fruity, and green tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
2-Methylpropyl (2E)-butenoic acidGenerator
2-Butenoic acid, 2-methylpropyl esterHMDB
2-Methylpropyl 2-butenoateHMDB
2-Methylpropyl 2E-butenoateHMDB
2-Methylpropyl crotonateHMDB
Crotonic acid, isobutyl esterHMDB
FEMA 3432HMDB
Isobutyl (2E)-2-butenoateHMDB
Isobutyl 2-butenoateHMDB
Isobutyl crotonateHMDB
Chemical FormulaC8H14O2
Average Mass142.1956 Da
Monoisotopic Mass142.09938 Da
IUPAC Name2-methylpropyl (2Z)-but-2-enoate
Traditional Name2-methylpropyl (2Z)-but-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C/C(=O)OCC(C)C
InChI Identifier
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-
InChI KeyXDOWKOALJBOBBL-PLNGDYQASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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 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
logP2.68ALOGPS
logP2.54ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.48 m³·mol⁻¹ChemAxon
Polarizability15.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036212
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015070
KNApSAcK IDNot Available
Chemspider ID4940516
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435824
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References