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88329-62-8 | 2-Cyclododecyne-1,4-diol, diacetate
CAS No: 88329-62-8 Catalog No: AG0047D4 MDL No:
Product Description
Catalog Number:
AG0047D4
Chemical Name:
2-Cyclododecyne-1,4-diol, diacetate
CAS Number:
88329-62-8
Molecular Formula:
C16H28O6
Molecular Weight:
316.3899
IUPAC Name:
acetic acid;cyclododec-2-yne-1,4-diol
InChI:
InChI=1S/C12H20O2.2C2H4O2/c13-11-7-5-3-1-2-4-6-8-12(14)10-9-11;2*1-2(3)4/h11-14H,1-8H2;2*1H3,(H,3,4)
InChI Key:
ZZMSLVSFYBMBCB-UHFFFAOYSA-N
SMILES:
OC1CCCCCCCCC(C#C1)O.CC(=O)O.CC(=O)O
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.189g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
316.394g/mol
Monoisotopic Mass:
316.189g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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