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CAS 2570-97-0 3-Ethylheptanal molecular structure lightbox
CAS RN: 2570-97-0

3-Ethylheptanal

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 50mg / 250mg Out of stock 8-10 business days Inquiry
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2570-97-0 / 3-ethylheptanal

3-ethylheptanal | RefChem:279263 | MFCD11553592

Standard CAS: 2570-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2570-97-0
Multi CAS
No
Molecular Formula
C9H18O
Molecular Weight
142.240000
Exact Mass
142.135765
SMILES
CCCCC(CC)CC=O
InChI
InChI=1S/C9H18O/c1-3-5-6-9(4-2)7-8-10/h8-9H,3-7H2,1-2H3
InChIKey
GDVBVQRZGJITDD-UHFFFAOYSA-N
Synonyms
3-ethylheptanal RefChem:279263 MFCD11553592 SCHEMBL78111 SCHEMBL78112

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
43.99
TPSA
17.07

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
3.2
Consensus LogP
2.81
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly 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)
-1.61

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

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