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CAS 117-47-5 DIETHYL (1-METHYLBUTYL)MALONATE molecular structure lightbox
CAS RN: 117-47-5

DIETHYL (1-METHYLBUTYL)MALONATE

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Batchno.20251201 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117-47-5
  • Purity/Analytical Methods: >99.0%
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117-47-5 / diethyl 2-pentan-2-ylpropanedioate

Diethyl (1-methylbutyl)malonate | DTXSID201267910 | 1,3-Diethyl 2-(1-methylbutyl)propanedioate

Standard CAS: 117-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117-47-5
Multi CAS
No
Molecular Formula
C12H22O4
Molecular Weight
230.300000
Exact Mass
230.151809
SMILES
CCCC(C)C(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C12H22O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3
InChIKey
RQFSNEWORATSCC-UHFFFAOYSA-N
Synonyms
Diethyl (1-methylbutyl)malonate DTXSID201267910 1,3-Diethyl 2-(1-methylbutyl)propanedioate RefChem:1052824 DTXCID901698544

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
60.83
TPSA
52.6

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
3.3
Consensus LogP
2.46
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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