[2-(Henicos-12-enyl)-5H-oxazol-4-ylidene]dimethylene di(docos-13-enoate)

CAS

94107-47-8

Catalog Number

ACM94107478

Category

Other Products

Molecular Weight

1064.776960 [g/mol]

Molecular Formula

C₇₀H₁₂₉NO₅

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 302-281-8, (2-(Henicos-12-enyl)-5H-oxazol-4-ylidene)dimethylene di(docos-13-enoate), 94107-47-8

IUPAC Name

[4-[[(E)-docos-13-enoyl]oxymethyl]-2-[(E)-henicos-12-enyl]-5H-1,3-oxazol-4-yl]methyl (E)-docos-13-enoate

Canonical SMILES

CCCCCCCCC=CCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC

InChI Key

SGMFRIBMQCRZKU-WUOFIQDXSA-N

EC Number

302-281-8

Exact Mass

1063.99000

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of [2-(Henicos-12-enyl)-5H-oxazol-4-ylidene]dimethylene di(docos-13-enoate)?

The molecular formula is C70H129NO5.

When was this compound first created and modified?

It was first created on August 20, 2009, and last modified on December 30, 2023.

What is the IUPAC name of this compound?

The IUPAC name is [4-[[(E)-docos-13-enoyl]oxymethyl]-2-[(E)-henicos-12-enyl]-5H-1,3-oxazol-4-yl]methyl (E)-docos-13-enoate.

What is the InChI of this compound?

The InChI is InChI=1S/C70H129NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67-71-70(64-74-67,65-75-68(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-76-69(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-66H2,1-3H3/b28-25+,29-26+,30-27+.

What is the Canonical SMILES of this compound?

The Canonical SMILES is CCCCCCCCC=CCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC.

How many hydrogen bond donor counts are there in this compound?

There are 0 hydrogen bond donor counts.

What is the topological polar surface area of this compound?

The topological polar surface area is 74.2 Å².

How many rotatable bond counts are present in this compound?

There are 63 rotatable bond counts.

What is the exact mass of this compound?

The exact mass is 1063.98707622 g/mol.

How many defined bond stereocenter counts are there in this compound?

There are 3 defined bond stereocenter counts.