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CAS 60102-39-8 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-triMethyl-4-oxo-2-cyclohexen-1-yl)-3-Methyl-, Methyl ester, [S-(Z,E)]- molecular structure lightbox
CAS RN: 60102-39-8

2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-triMethyl-4-oxo-2-cyclohexen-1-yl)-3-Methyl-, Methyl ester, [S-(Z,E)]-

  • Product code: SSC-168685
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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: 0.1g
  • 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 60102-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

60102-39-8 / methyl (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

Standard CAS: 60102-39-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60102-39-8
Multi CAS
Yes
Molecular Formula
C16H22O4
Molecular Weight
278.340000
Exact Mass
278.151809
InChI
InChI=1S/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8-/t16-/m1/s1
InChIKey
HHDYPZVHXGPCRG-PBVOKPDPSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.02
TPSA
63.6

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
1.9
Consensus LogP
2.1
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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