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CAS 80003-58-3 2-Oxohex-5-enoic acid molecular structure lightbox
CAS RN: 80003-58-3

2-Oxohex-5-enoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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80003-58-3 / 2-oxohex-5-enoic acid

2-oxohex-5-enoic acid | 2-Oxo-5-hexenoic acid | MFCD19228661

Standard CAS: 80003-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80003-58-3
Multi CAS
No
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
SMILES
C=CCCC(=O)C(=O)O
InChI
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2H,1,3-4H2,(H,8,9)
InChIKey
SRSUTBIWADPHRS-UHFFFAOYSA-N
Synonyms
2-oxohex-5-enoic acid 2-Oxo-5-hexenoic acid MFCD19228661 2-oxohex-5-enoicacid 2-Oxo-hex-5-enoic acid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.07
TPSA
54.37

LogP / Solubility

WLOGP
0.61
MLOGP
0.52
XLogP3
0.7
Consensus LogP
0.61
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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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