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7499-20-9 | 2-(2-HEPTYNYL)MALONIC ACID
CAS No: 7499-20-9 Catalog No: AG0057G8 MDL No:
Product Description
Catalog Number:
AG0057G8
Chemical Name:
2-(2-HEPTYNYL)MALONIC ACID
CAS Number:
7499-20-9
Molecular Formula:
C10H14O4
Molecular Weight:
198.2158
IUPAC Name:
2-hept-2-ynylpropanedioic acid
InChI:
InChI=1S/C10H14O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-4,7H2,1H3,(H,11,12)(H,13,14)
InChI Key:
AZDWCIKOWAZNJA-UHFFFAOYSA-N
SMILES:
CCCCC#CCC(C(=O)O)C(=O)O
UNII:
GL1A2M5BT9
NSC Number:
407545
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.089g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
198.218g/mol
Monoisotopic Mass:
198.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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