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CAS 68227-33-8 2,5,8,11-tetramethyldodec-6-yne-5,8-diol molecular structure lightbox
CAS RN: 68227-33-8

2,5,8,11-tetramethyldodec-6-yne-5,8-diol

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS68227-33-8
  • Purity/Analytical Methods: >99.0%
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68227-33-8 / 2,5,8,11-tetramethyldodec-6-yne-5,8-diol

Standard CAS: 68227-33-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68227-33-8
Multi CAS
Yes
Molecular Formula
C16H30O2
Molecular Weight
254.410000
Exact Mass
254.224580
InChI
InChI=1S/C16H30O2/c1-13(2)7-9-15(5,17)11-12-16(6,18)10-8-14(3)4/h13-14,17-18H,7-10H2,1-6H3
InChIKey
RHRRUYIZUBAQTQ-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid, Other Solid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
77.17
TPSA
40.46

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly 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)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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