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Isobutyl 2-butenoate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Isobutyl 2-butenoate
IUPAC Name: 2-methylpropyl (E)-but-2-enoate
Molecular Formula: C8H14O2
SMILES: CC=CC(=O)OCC(C)C
Inchi: 1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
Inchi Key: XDOWKOALJBOBBL-SNAWJCMRSA-N
Cas No: 73545-15-0

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5365793
Zinc: ZINC1850965
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.099
Molar Refractivity 41.38
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 166.40 
Vapor Pressure (mmHg@25.00 °C) 1.788
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 1.762
iLOGP 2.52
XLOGP3 2.27
WLOGP 1.76
MLOGP 1.85
ESOL Log S -1.89
ESOL Solubility (mg/ml) 1.84
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.46
Ali Solubility (mg/ml) 0.49
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.25
Silicos-IT Solubility (mg/ml) 8.01
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.768
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.798
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0