CAS 85963-71-9 | 3-(carboxymethyl)-3-methyl-pentanedioic acid | CAS Number 85963-71-9

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85963-71-9 | 3-(carboxymethyl)-3-methyl-pentanedioic acid

CAS No: 85963-71-9 Catalog No: AG004MJ8 MDL No:

Product Description

Catalog Number:

AG004MJ8

Chemical Name:

3-(carboxymethyl)-3-methyl-pentanedioic acid

CAS Number:

85963-71-9

Molecular Formula:

C8H12O6

Molecular Weight:

204.1773

IUPAC Name:

3-(carboxymethyl)-3-methylpentanedioic acid

InChI:

InChI=1S/C8H12O6/c1-8(2-5(9)10,3-6(11)12)4-7(13)14/h2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)

InChI Key:

YRNBVGFKFCKKIE-UHFFFAOYSA-N

SMILES:

OC(=O)CC(CC(=O)O)(CC(=O)O)C

NSC Number:

249211

Properties

Complexity:

216

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

204.063g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

204.178g/mol

Monoisotopic Mass:

204.063g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

112A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.6

Literature

Title	Journal
Weak C-H/pi interaction participates in the diastereoselectivity of a host-guest complex in the presence of six strong hydrogen bonds.	Organic letters 20030403
Dual binding mode of methylmethanetriacetic Acid to tripodal amidopyridine receptors.	The Journal of organic chemistry 20021213