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

(E)-1-(1-Methoxypropoxy)hex-3-ene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (E)-1-(1-Methoxypropoxy)hex-3-ene
IUPAC Name: (E)-1-(1-methoxypropoxy)hex-3-ene
Molecular Formula: C10H20O2
SMILES: CCC=CCCOC(CC)OC
Inchi: 1S/C10H20O2/c1-4-6-7-8-9-12-10(5-2)11-3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
Inchi Key: LDUYDLGCMTVIIO-VOTSOKGWSA-N
Cas No: 97358-54-8

Functional Group

Alkene
Ethers

Drug Likeness

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

Cross References

PubChem: 6366609
Zinc: ZINC38652352
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.26
Mass (g/mol) 172.146
Molar Refractivity 51.88
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 197.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.53
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.742
iLOGP 3.02
XLOGP3 2.76
WLOGP 2.74
MLOGP 2.17
ESOL Log S -2.18
ESOL Solubility (mg/ml) 1.13
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.80
Ali Solubility (mg/ml) 0.27
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.27
Silicos-IT Solubility (mg/ml) 0.92
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.865
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.26
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