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10200-31-4 | Heptanedioic acid, 3-methyl-
CAS No: 10200-31-4 Catalog No: AG0006A0 MDL No:
Product Description
Catalog Number:
AG0006A0
Chemical Name:
Heptanedioic acid, 3-methyl-
CAS Number:
10200-31-4
Molecular Formula:
C8H14O4
Molecular Weight:
174.1944
IUPAC Name:
3-methylheptanedioic acid
InChI:
InChI=1S/C8H14O4/c1-6(5-8(11)12)3-2-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChI Key:
NXDCNRPLRGMKHU-UHFFFAOYSA-N
SMILES:
OC(=O)CCCC(CC(=O)O)C
Properties
Complexity:
164
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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