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CAS 115880-04-1 2-(4-PHENYLCYCLOHEXYLIDENE)-ACETIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 115880-04-1

2-(4-PHENYLCYCLOHEXYLIDENE)-ACETIC ACID ETHYL ESTER

  • Product code: SSC-015687
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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: 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 115880-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

115880-04-1 / ethyl 2-(4-phenylcyclohexylidene)acetate

Ethyl 2-(4-phenylcyclohexylidene)acetate | Acetic acid, 2-(4-phenylcyclohexylidene)-, ethyl ester | 2-(4-PHENYLCYCLOHEXYLIDENE)-ACETIC ACID ETHYL ESTER

Standard CAS: 115880-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115880-04-1
Multi CAS
No
Molecular Formula
C16H20O2
Molecular Weight
244.330000
Exact Mass
244.146330
SMILES
CCOC(=O)C=C1CCC(CC1)C2=CC=CC=C2
InChI
InChI=1S/C16H20O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-7,12,15H,2,8-11H2,1H3
InChIKey
PESXGYQEFGRNJR-UHFFFAOYSA-N
Synonyms
Ethyl 2-(4-phenylcyclohexylidene)acetate Acetic acid, 2-(4-phenylcyclohexylidene)-, ethyl ester 2-(4-PHENYLCYCLOHEXYLIDENE)-ACETIC ACID ETHYL ESTER MFCD13181210 Ethyl2-(4-phenylcyclohexylidene)acetate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
72.37
TPSA
26.3

LogP / Solubility

WLOGP
3.83
MLOGP
3.38
XLogP3
3.7
Consensus LogP
3.64
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

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)
-1.49

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
1.5

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