2,2-diethylpropanedioate;bis(diphenyliodanium)

C31H30I2O4 — CID 87066824

IUPAC2,2-diethylpropanedioate;bis(diphenyliodanium)
SMILESCCC(CC)(C(=O)[O-])C(=O)[O-].c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/2C12H10I.C7H12O4/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7(4-2,5(8)9)6(10)11/h2*1-10H;3-4H2,1-2H3,(H,8,9)(H,10,11)/q2*+1;/p-2
InChIKeyRJXIGANAZLBEEL-UHFFFAOYSA-L
MW720.39 g/mol
LogP-2.08
Rot. Bonds8

About 2,2-diethylpropanedioate;bis(diphenyliodanium)

2,2-diethylpropanedioate;bis(diphenyliodanium) (PubChem CID 87066824) has the molecular formula C31H30I2O4 and a molecular weight of 720.39 g/mol. Its IUPAC name is 2,2-diethylpropanedioate;bis(diphenyliodanium).

Molecular Properties

Compound Name2,2-diethylpropanedioate;bis(diphenyliodanium)
PubChem CID87066824
Molecular FormulaC31H30I2O4
Molecular Weight720.39 g/mol
Exact Mass720.02
IUPAC Name2,2-diethylpropanedioate;bis(diphenyliodanium)
SMILESCCC(CC)(C(=O)[O-])C(=O)[O-].c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/2C12H10I.C7H12O4/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7(4-2,5(8)9)6(10)11/h2*1-10H;3-4H2,1-2H3,(H,8,9)(H,10,11)/q2*+1;/p-2
InChIKeyRJXIGANAZLBEEL-UHFFFAOYSA-L
XLogP-2.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.39
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
diphenyliodanium;ethane;methane
CID 159636739
benzene;bis(diphenyliodanium);ethane;fluoromethane;methane;methanol;propane;dichloride
CID 163918485
2-benzyl-2-methylbutanoate
CID 53446573
potassium 2-ethyl-2-(phenylcarbamoyl)hexanoate
CID 23672129
diphenyliodanium;hydroiodide
CID 54604341
2,2-dimethylbutane tribenzoate
CID 22607007
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
2,2-diethyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 13249816
phenyltin(3+);propanoate
CID 157164859
CID 173025831
CID 173025831

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylpropanedioate;bis(diphenyliodanium)?
The IUPAC name of 2,2-diethylpropanedioate;bis(diphenyliodanium) (CID 87066824) is 2,2-diethylpropanedioate;bis(diphenyliodanium).
What is the SMILES notation for 2,2-diethylpropanedioate;bis(diphenyliodanium)?
The canonical SMILES for 2,2-diethylpropanedioate;bis(diphenyliodanium) is CCC(CC)(C(=O)[O-])C(=O)[O-].c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 2,2-diethylpropanedioate;bis(diphenyliodanium)?
The InChIKey is RJXIGANAZLBEEL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H10I.C7H12O4/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7(4-2,5(8)9)6(10)11/h2*1-10H;3-4H2,1-2H3,(H,8,9)(H,10,11)/q2*+1;/p-2.
What are the key properties of 2,2-diethylpropanedioate;bis(diphenyliodanium)?
2,2-diethylpropanedioate;bis(diphenyliodanium) has a molecular weight of 720.39 g/mol, XLogP of -2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylpropanedioate;bis(diphenyliodanium) is sourced from PubChem (CID 87066824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).