1-benzyl 3-ethyl propanedioate

1-benzyl 3-ethyl propanedioate

CAS: 42998-51-6

Formula: C12H14O4

SMILES: CCOC(=O)CC(=O)OCC1=CC=CC=C1

IUPAC: 1-benzyl 3-ethyl propanedioate

InChI: InChI=1S/C12H14O4/c1-2-15-11(13)8-12(14)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Composition: C (64.85%), H (6.35%), O (28.80%)

Molar Mass: 222.24

Atom Count: 30

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	222.089208931
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	CGNOCUSLPSCMLL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.89
Topological Polar Surface Area	52.6
Polarizability	22.92
Ring Count	1
Rotatable Bond Count	7

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