CAS
944-21-8 Purity
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944-21-8 Purity
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3,7,11,15-Tetramethyl-2-hexadecenyl(9Z,12Z)-octadeca-9,12-dienoate
CAS
94424-70-1
Catalog Number
ACM94424701
Category
Other Products
Molecular Weight
558.961200 [g/mol]
Molecular Formula
C38H70O2
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Specification
Synonyms
EINECS 305-309-7, 3,7,11,15-Tetramethyl-2-hexadecenyl (9Z,12Z)-octadeca-9,12-dienoate, 94424-70-1
IUPAC Name
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChI Key
AZVBWBSWMFXNTB-KCHHVMBCSA-N
Boiling Point
602.7ºC at 760mmHg
Flash Point
43.6ºC
Density
0.871g/cm³
EC Number
305-309-7
Exact Mass
558.53800
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of 3,7,11,15-Tetramethyl-2-hexadecenyl(9Z,12Z)-octadeca-9,12-dienoate?
The molecular formula is C38H70O2.
What is the molecular weight of 3,7,11,15-Tetramethyl-2-hexadecenyl(9Z,12Z)-octadeca-9,12-dienoate?
The molecular weight is 559.0 g/mol.
What is the IUPAC name of the compound?
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the Canonical SMILES representation of the compound?
CCCCCC=CCC=CCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C.
How many rotatable bonds are present in the molecule?
There are 29 rotatable bonds.
What is the XLogP3-AA value for the compound?
The XLogP3-AA value is 15.6.
How many hydrogen bond acceptors are present in the molecule?
There are 2 hydrogen bond acceptors.
What is the topological polar surface area of the compound?
The topological polar surface area is 26.3 Ų.
How many defined atom stereocenters are present in the compound?
There are no defined atom stereocenters.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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