Isotridecane, 1,1'-[(3,7-dimethyl-6-octenylidene)bis(oxy)]bis-

Odors

RoseMintyFruityFreshFloral67923-82-467923-82-4FloralFreshFruityMintyRose

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: Isotridecane, 1,1'-[(3,7-dimethyl-6-octenylidene)bis(oxy)]bis-
IUPAC Name: 1-[3,7-dimethyl-1-(11-methyldodecoxy)oct-6-enoxy]-11-methyldodecane
Molecular Formula: C36H72O2
SMILES: CC(C)CCCCCCCCCCOC(CC(C)CCC=C(C)C)OCCCCCCCCCCC(C)C
Inchi: 1S/C36H72O2/c1-32(2)25-20-16-12-8-10-14-18-22-29-37-36(31-35(7)28-24-27-34(5)6)38-30-23-19-15-11-9-13-17-21-26-33(3)4/h27,32-33,35-36H,8-26,28-31H2,1-7H3
Inchi Key: IOROHSYUWTZOFC-UHFFFAOYSA-N
Cas No: 67923-82-4

Functional Group

Alkanes

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 106157
Zinc: ZINC31351878
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 536.96
Mass (g/mol) 536.553
Molar Refractivity 176.86
Net Charge
HBD
HBA 2
Rt Bonds 29
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 38
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 580.24 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 12.452
iLOGP 8.84
XLOGP3 15.42
WLOGP 12.45
MLOGP 7.90
ESOL Log S -10.97
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -15.94
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -11.44
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) 1.37
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.161
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.825
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0