CAS
94159-93-0 Purity
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94159-93-0 Purity
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Bis[[2-heptadecyl-4,5-dihydro-4-[[(1-oxooctadecyl)oxy]methyl]-4-oxazolyl]methyl]oxalate
CAS
94159-98-5
Catalog Number
ACM94159985
Category
Other Products
Molecular Weight
1326.091680 [g/mol]
Molecular Formula
C82H152N2O10
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Specification
Synonyms
EINECS 303-281-0, CID3023882, Bis((2-heptadecyl-4,5-dihydro-4-(((1-oxooctadecyl)oxy)methyl)-4-oxazolyl)methyl) oxalate, 94159-98-5
IUPAC Name
bis[[2-heptadecyl-4-(octadecanoyloxymethyl)-5H-1,3-oxazol-4-yl]methyl] oxalate
Canonical SMILES
CCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)C(=O)OCC2(COC(=N2)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI Key
KURFMYYOHDXINF-UHFFFAOYSA-N
Boiling Point
1061.1ºC at 760mmHg
Density
0.99g/cm³
EC Number
303-281-0
Exact Mass
1325.14000
H-Bond Acceptor
12
H-Bond Donor
0
What is the molecular formula of the compound with PubChem CID 3023882?
The molecular formula is C82H152N2O10.
When was the compound with PubChem CID 3023882 created?
It was created on August 8, 2005.
What is the molecular weight of the compound with PubChem CID 3023882?
The molecular weight is 1326.1 g/mol.
What is the IUPAC name of the compound with PubChem CID 3023882?
The IUPAC name is bis[[2-heptadecyl-4-(octadecanoyloxymethyl)-5H-1,3-oxazol-4-yl]methyl] oxalate.
What is the Canonical SMILES of the compound with PubChem CID 3023882?
The Canonical SMILES is CCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)C(=O)OCC2(COC(=N2)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of the compound with PubChem CID 3023882?
The InChIKey is KURFMYYOHDXINF-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound with PubChem CID 3023882 have?
It has 12 hydrogen bond acceptors.
What is the topological polar surface area of the compound with PubChem CID 3023882?
The topological polar surface area is 148 Å2.
How many rotatable bonds does the compound with PubChem CID 3023882 have?
It has 77 rotatable bonds.
What is the XLogP3-AA value of the compound with PubChem CID 3023882?
The XLogP3-AA value is 32.7.
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CAS
94159-96-3 Purity
96%
94159-96-3 Purity
96%
