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CAS 2315-61-9 5-[4-(tert-Octyl)phenoxy]-3-oxapentane-1-ol molecular structure lightbox
CAS RN: 2315-61-9

5-[4-(tert-Octyl)phenoxy]-3-oxapentane-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250912 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2315-61-9
  • Purity/Analytical Methods: >99.0%
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2315-61-9 / 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol

Standard CAS: 2315-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2315-61-9
Multi CAS
No
Molecular Formula
C18H30O3
Molecular Weight
294.400000
Exact Mass
294.219495
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO
InChI
InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3
InChIKey
LBCZOTMMGHGTPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.94
TPSA
38.69

LogP / Solubility

WLOGP
3.79
MLOGP
3.34
XLogP3
4.5
Consensus LogP
3.88
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

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

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