[email protected]
CAS 4613-38-1 (2Z)-3,7-Dimethyl-2,6-octadienoic acid molecular structure lightbox
CAS RN: 4613-38-1

(2Z)-3,7-Dimethyl-2,6-octadienoic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251123 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4613-38-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

4613-38-1 / 3,7-dimethylocta-2,6-dienoic acid

Standard CAS: 4613-38-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4613-38-1
Multi CAS
Yes
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
InChI
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
InChIKey
ZHYZQXUYZJNEHD-CLFYSBASSA-N

Physical Properties

Melting Point
21.00 °C. @ 760.00 mm Hg
Boiling Point
250.00 °C. @ 760.00 mm Hg
Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.06
TPSA
37.3

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
3.1
Consensus LogP
2.76
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us