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CAS 15570-42-0 9-(Benzyloxy)-9-Oxononanoic Acid molecular structure lightbox
CAS RN: 15570-42-0

9-(Benzyloxy)-9-Oxononanoic Acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS15570-42-0
  • Purity/Analytical Methods: >99.0%
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15570-42-0 / 9-oxo-9-phenylmethoxynonanoic acid

Standard CAS: 15570-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15570-42-0
Multi CAS
No
Molecular Formula
C16H22O4
Molecular Weight
278.340000
Exact Mass
278.151809
SMILES
C1=CC=C(C=C1)COC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C16H22O4/c17-15(18)11-7-2-1-3-8-12-16(19)20-13-14-9-5-4-6-10-14/h4-6,9-10H,1-3,7-8,11-13H2,(H,17,18)
InChIKey
QPWQULRGCDDIBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.19
TPSA
63.6

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
3.4
Consensus LogP
3.36
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
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)
-1.9

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
1.5

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