4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester

CAS

97600-39-0

Catalog Number

ACM97600390

Category

Other Products

Molecular Weight

993.27

Molecular Formula

C₆₀H₈₀O₁₂

MSDS COA Spec Sheet

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Specification

Synonyms

5,11,17,23-P-TERTBUTYL-25,26,27,28-TETRAKIS-[(ETHOXYCARBONYL)METHOXY]-CALIX[4]ARENE;4-T-BUTYLCALIX[4]ARENE-O,O,O,O-TETRAACETIC ACID TETRAETHYL ESTER;4-TERT-BUTYLCALIX[4]ARENE-O,O,O,O-TETRAACETIC ACID TETRAETHYL ESTER;4-TERT-BUTYLCALIX[4]ARENE-TETRAACETIC ACID TETRAETHYL ESTER;TETRAESTER 4-TERT-BUTYLCALIX(4)ARENE;SODIUM IONOPHORE X;4-t-Butylcalix4arene-O,O,O",O"-tetraaceticacidtetraethylester,97%;4-TERT-BUTYLCALIX(4)ARENE-TETRAACETIC AC . TETRAETHYL ESTER

Melting Point

155-158°C

Safety Description

22-24/25

What is the molecular formula of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The molecular formula is C60H80O12.

What is the molecular weight of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The molecular weight is 993.3 g/mol.

What is the IUPAC name of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The IUPAC name is ethyl 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)-25-pentacyclo[19.3.1.1 3,7 .1 9,13 .1 15,19 ]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate.

What is the InChI of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The InChI is InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3.

What is the InChIKey of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The InChIKey is HZHADWCIBZZJNV-UHFFFAOYSA-N.

What is the Canonical SMILES of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The Canonical SMILES is CCOC(=O)COC1=C2CC3=CC(=CC(=C3OCC(=O)OCC)CC4=C(C(=CC(=C4)C(C)(C)C)CC5=C(C(=CC(=C5)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OCC(=O)OCC)OCC(=O)OCC)C(C)(C)C.

What is the XLogP3-AA value of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The XLogP3-AA value is 15.4.

How many hydrogen bond acceptors does 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester have?

It has 12 hydrogen bond acceptors.

What is the topological polar surface area of 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester?

The topological polar surface area is 142 Å².

How many rotatable bond count does 4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester have?

It has 24 rotatable bond counts.