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114687-51-3 | 4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)- (9CI)
CAS No: 114687-51-3 Catalog No: AG000F1J MDL No:
Product Description
Catalog Number:
AG000F1J
Chemical Name:
4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)- (9CI)
CAS Number:
114687-51-3
Molecular Formula:
C17H25ClO3
Molecular Weight:
312.8316
IUPAC Name:
1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
InChI:
InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3
InChI Key:
BPRJTLAULHNDLP-UHFFFAOYSA-N
SMILES:
CCCCCCCC1OC1CC#CC#CC(C(CCl)O)O
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.149g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
312.834g/mol
Monoisotopic Mass:
312.149g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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