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1472-90-8 | Octadecanedioic acid, 1,18-diethyl ester
CAS No: 1472-90-8 Catalog No: AG001EP1 MDL No:
Product Description
Catalog Number:
AG001EP1
Chemical Name:
Octadecanedioic acid, 1,18-diethyl ester
CAS Number:
1472-90-8
Molecular Formula:
C22H42O4
Molecular Weight:
370.5665
IUPAC Name:
diethyl octadecanedioate
InChI:
InChI=1S/C22H42O4/c1-3-25-21(23)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)26-4-2/h3-20H2,1-2H3
InChI Key:
LGGDSXPOQVDFDO-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCC
NSC Number:
2393
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.308g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
370.574g/mol
Monoisotopic Mass:
370.308g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
Literature
| Title | Journal |
|---|---|
| First chemical feature-based pharmacophore modeling of potent retinoidal retinoic acid metabolism blocking agents (RAMBAs): identification of novel RAMBA scaffolds. | European journal of medicinal chemistry 20120101 |
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