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CAS 4337-65-9 2-ethylhexyl hydrogen adipate molecular structure lightbox
CAS RN: 4337-65-9

2-ethylhexyl hydrogen adipate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250929 50mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINE889453
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4337-65-9 / 6-(2-ethylhexoxy)-6-oxohexanoic acid

Standard CAS: 4337-65-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4337-65-9
Multi CAS
Yes
Molecular Formula
C14H26O4
Molecular Weight
258.350000
Exact Mass
258.183109
InChI
InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
InChIKey
MBGYSHXGENGTBP-UHFFFAOYSA-N

Physical Properties

Physical Description
Mono(2-ethylhexyl) adipate is a clear thick slightly yellow liquid. (NTP, 1992) Clear slightly yellow liquid; [CAMEO]
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.37
TPSA
63.6

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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