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CAS 74109-37-8 Ethyl (2E,4E,6E)-5-Methyl-7-(2,6,6-Trimethylcyclohex-1-En-1-Yl)Hepta-2,4,6-Trienoate molecular structure lightbox
CAS RN: 74109-37-8

Ethyl (2E,4E,6E)-5-Methyl-7-(2,6,6-Trimethylcyclohex-1-En-1-Yl)Hepta-2,4,6-Trienoate

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74109-37-8 / ethyl (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienoate

ethyl (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hepta-2,4,6-trienoate | 2,4,6-Heptatrienoic acid,5-methyl-7-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, ethyl ester, (E,E,E)- | MFCD31630855

Standard CAS: 74109-37-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74109-37-8
Multi CAS
Yes
Molecular Formula
C19H28O2
Molecular Weight
288.400000
Exact Mass
288.208930
SMILES
CCOC(=O)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
InChI
InChI=1S/C19H28O2/c1-6-21-18(20)11-7-9-15(2)12-13-17-16(3)10-8-14-19(17,4)5/h7,9,11-13H,6,8,10,14H2,1-5H3/b11-7+,13-12+,15-9+
InChIKey
DBIGWDKFBCAHKC-VBTNMCOTSA-N
Synonyms
ethyl (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hepta-2,4,6-trienoate 2,4,6-Heptatrienoic acid,5-methyl-7-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, ethyl ester, (E,E,E)- MFCD31630855 ethyl (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienoate CS-B1675

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
89
TPSA
26.3

LogP / Solubility

WLOGP
5.13
MLOGP
4.53
XLogP3
5.3
Consensus LogP
4.99
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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