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12772-47-3 | 9-Octadecenoic acid (9Z)-, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
CAS No: 12772-47-3 Catalog No: AG000XCK MDL No:
Product Description
Catalog Number:
AG000XCK
Chemical Name:
9-Octadecenoic acid (9Z)-, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
CAS Number:
12772-47-3
Molecular Formula:
C23H46O6
Molecular Weight:
418.6077
IUPAC Name:
2,2-bis(hydroxymethyl)propane-1,3-diol;octadec-9-enoic acid
InChI:
InChI=1S/C18H34O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2
InChI Key:
ARWLNYJOVMFZNY-UHFFFAOYSA-N
SMILES:
OCC(CO)(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O
EC Number:
235-816-8
UN Number:
2705
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.329g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
418.615g/mol
Monoisotopic Mass:
418.329g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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