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116057-32-0 | Heptanoic acid, carboxy- (9CI)
CAS No: 116057-32-0 Catalog No: AG000BIB MDL No:
Product Description
Catalog Number:
AG000BIB
Chemical Name:
Heptanoic acid, carboxy- (9CI)
CAS Number:
116057-32-0
Molecular Formula:
C8H14O4
Molecular Weight:
174.1944
IUPAC Name:
2-pentylpropanedioic acid
InChI:
InChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChI Key:
LAWHHRXCBUNWFI-UHFFFAOYSA-N
SMILES:
CCCCCC(C(=O)O)C(=O)O
NSC Number:
521917
Properties
Complexity:
150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.089g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
174.196g/mol
Monoisotopic Mass:
174.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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