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CAS 113105-24-1 2-Pentenoic acid, 2-methyl-4-oxo-, (E)- (9CI) molecular structure lightbox
CAS RN: 113105-24-1

2-Pentenoic acid, 2-methyl-4-oxo-, (E)- (9CI)

  • Product code: SSC-013300
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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 113105-24-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

113105-24-1 / (E)-2-methyl-4-oxopent-2-enoic acid

(E)-2-methyl-4-oxopent-2-enoic acid | 2-Pentenoic acid, 2-methyl-4-oxo-, (E)- (9CI) | SCHEMBL2728623

Standard CAS: 113105-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113105-24-1
Multi CAS
No
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
SMILES
C/C(=C\C(=O)C)/C(=O)O
InChI
InChI=1S/C6H8O3/c1-4(6(8)9)3-5(2)7/h3H,1-2H3,(H,8,9)/b4-3+
InChIKey
YUICRCSHEOZHST-ONEGZZNKSA-N
Synonyms
(E)-2-methyl-4-oxopent-2-enoic acid 2-Pentenoic acid, 2-methyl-4-oxo-, (E)- (9CI) SCHEMBL2728623 MFCD18834786 SY335707

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.07
TPSA
54.37

LogP / Solubility

WLOGP
0.61
MLOGP
0.52
XLogP3
0.1
Consensus LogP
0.41
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
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)
-3.07

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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