5-tert-butylbenzene-1,3-dicarboxylic acid

5-tert-butylbenzene-1,3-dicarboxylic acid

CAS: 2359-09-3

Formula: C12H14O4

SMILES: CC(C)(C)C1=CC(=CC(=C1)C(O)=O)C(O)=O

IUPAC: 5-tert-butylbenzene-1,3-dicarboxylic acid

InChI: InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)

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	4
Hydrogen Bond Donor Count	2
InChIKey	BJLUCDZIWWSFIB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	59.24
Topological Polar Surface Area	74.6
Polarizability	22.3
Ring Count	1
Rotatable Bond Count	3

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