OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

3,3-Dimethylacrylic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3,3-Dimethylacrylic acid
IUPAC Name: 3-methylbut-2-enoic acid
Molecular Formula: C5H8O2
SMILES: CC(=CC(=O)O)C
Inchi: 1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
Inchi Key: YYPNJNDODFVZLE-UHFFFAOYSA-N
Cas No: 541-47-9

Functional Group

Acid
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10931
Zinc: ZINC967396
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 100.052
Molar Refractivity 27.45
Net Charge -1
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 66.00 to 70.00
Boiling Point (°C@760.00mm Hg) 95.00 to 197.00
Vapor Pressure (mmHg@25.00 °C) 0.2
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 1.037
iLOGP 1.22
XLOGP3 1.24
WLOGP 1.04
MLOGP 0.79
ESOL Log S -1.18
ESOL Solubility (mg/ml) 6.68
ESOL Solubility (mol/l) 0.067
ESOL Class: esol_class Very soluble
Ali Log S -1.62
Ali Solubility (mg/ml) 2.39
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.04
Silicos-IT Solubility (mg/ml) 91.5
Silicos-IT Solubility (mol/l) 0.91
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.03
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.658
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.077
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