1,3-diethyl (1,2,3-¹³C?)propanedioate

1,3-diethyl (1,2,3-¹³C?)propanedioate

CAS: 53051-81-3

Formula: C7H12O4

SMILES: CCO[13C](=O)[13CH2][13C](=O)OCC

IUPAC: 1,3-diethyl (1,2,3-¹³C?)propanedioate

InChI: InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1,7+1

Composition: C (29.45%), [13C] (23.91%), H (7.41%), O (39.23%)

Molar Mass: 163.146

Atom Count: 23

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	163.083623371
Formal Charge	0
FSP3	0.71
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	IYXGSMUGOJNHAZ-SVFBATFISA-N
Lipinski's Rule of Five	1
Molar Refractivity	38.02
Topological Polar Surface Area	52.6
Polarizability	15.25
Ring Count	0
Rotatable Bond Count	6

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