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CAS 112375-56-1 METHYL (E)-6-METHYLHEPT-4-ENOATE, 97%(HPLC) molecular structure lightbox
CAS RN: 112375-56-1

METHYL (E)-6-METHYLHEPT-4-ENOATE, 97%(HPLC)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM926649
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112375-56-1 / methyl (E)-6-methylhept-4-enoate

4-Heptenoic acid, 6-methyl-, methyl ester, (E)-

Standard CAS: 112375-56-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112375-56-1
Multi CAS
Yes
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
SMILES
CC(C)/C=C/CCC(=O)OC
InChI
InChI=1S/C9H16O2/c1-8(2)6-4-5-7-9(10)11-3/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKey
QUFUSBQFKQNUIR-GQCTYLIASA-N
Synonyms
4-Heptenoic acid, 6-methyl-, methyl ester, (E)-

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
45.23
TPSA
26.3

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.15

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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