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114092-52-3 | 4-Pentynal, 5-(1,3-benzodioxol-5-yl)-
CAS No: 114092-52-3 Catalog No: AG000AJP MDL No:
Product Description
Catalog Number:
AG000AJP
Chemical Name:
4-Pentynal, 5-(1,3-benzodioxol-5-yl)-
CAS Number:
114092-52-3
Molecular Formula:
C12H10O3
Molecular Weight:
202.2060
IUPAC Name:
5-(1,3-benzodioxol-5-yl)pent-4-ynal
InChI:
InChI=1S/C12H10O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h5-8H,1,3,9H2
InChI Key:
BAMKKRWODGVAHD-UHFFFAOYSA-N
SMILES:
O=CCCC#Cc1ccc2c(c1)OCO2
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.063g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
202.209g/mol
Monoisotopic Mass:
202.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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