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CAS 118235-51-1 2-Propenal, 3-cyclopentyl-, (2E)- molecular structure lightbox
CAS RN: 118235-51-1

2-Propenal, 3-cyclopentyl-, (2E)-

  • Product code: SSC-018046
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118235-51-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

118235-51-1 / (E)-3-cyclopentylprop-2-enal

(e)-3-cyclopentylacrylaldehyde | 2-Propenal, 3-cyclopentyl-, (2E)- | (E)-3-cyclopentylprop-2-enal

Standard CAS: 118235-51-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118235-51-1
Multi CAS
Yes
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
SMILES
C1CCC(C1)/C=C/C=O
InChI
InChI=1S/C8H12O/c9-7-3-6-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2/b6-3+
InChIKey
STNAQNGWDXASLM-ZZXKWVIFSA-N
Synonyms
(e)-3-cyclopentylacrylaldehyde 2-Propenal, 3-cyclopentyl-, (2E)- (E)-3-cyclopentylprop-2-enal 3-cyclopentylprop-2-enal MFCD15528962

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
37.16
TPSA
17.07

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
2.2
Consensus LogP
1.94
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-2.11

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
1.5

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