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CAS 106185-75-5 (E)-2-Ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol molecular structure lightbox
CAS RN: 106185-75-5

(E)-2-Ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250423 5g In stock Shanghai Inquiry
  • Product code: ICTE1422
  • Purity/Analytical Methods: >90.0%(GC)
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106185-75-5 / (E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

DTXSID0044814 | 2-ethyl-4-(2',2',3-trimethylcyclopent-3'-enyl)but-2-enol | RefChem:260565

Standard CAS: 106185-75-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106185-75-5
Multi CAS
Yes
Molecular Formula
C14H24O
Molecular Weight
208.340000
Exact Mass
208.182715
SMILES
CC/C(=C\CC1CC=C(C1(C)C)C)/CO
InChI
InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+
InChIKey
KHQDWCKZXLWDNM-KPKJPENVSA-N
Synonyms
DTXSID0044814 2-ethyl-4-(2',2',3-trimethylcyclopent-3'-enyl)but-2-enol RefChem:260565 DTXCID60810102 SCHEMBL112883

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.72
TPSA
20.23

LogP / Solubility

WLOGP
3.7
MLOGP
3.25
XLogP3
3.6
Consensus LogP
3.52
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.56
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)
-1.37

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
2

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501

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