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126-87-4 | 5-Decyne-4,7-diol, 4,7-dimethyl-
CAS No: 126-87-4 Catalog No: AG000QOK MDL No:MFCD00021836
Product Description
Catalog Number:
AG000QOK
Chemical Name:
5-Decyne-4,7-diol, 4,7-dimethyl-
CAS Number:
126-87-4
Molecular Formula:
C12H22O2
Molecular Weight:
198.3019
MDL Number:
MFCD00021836
IUPAC Name:
4,7-dimethyldec-5-yne-4,7-diol
InChI:
InChI=1S/C12H22O2/c1-5-7-11(3,13)9-10-12(4,14)8-6-2/h13-14H,5-8H2,1-4H3
InChI Key:
HCKFFIBKYQSDRD-UHFFFAOYSA-N
SMILES:
CCCC(C#CC(CCC)(O)C)(O)C
NSC Number:
5625
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.162g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
198.306g/mol
Monoisotopic Mass:
198.162g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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