2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate

C9H15IO4 — CID 166970068

IUPAC2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)C(C)I
InChIInChI=1S/C9H15IO4/c1-6(2)8(11)13-4-5-14-9(12)7(3)10/h6-7H,4-5H2,1-3H3
InChIKeyQESRPCDSYJWVGX-UHFFFAOYSA-N
MW314.12 g/mol
LogP1.55
Rot. Bonds5

About 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate

2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate (PubChem CID 166970068) has the molecular formula C9H15IO4 and a molecular weight of 314.12 g/mol. Its IUPAC name is 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
PubChem CID166970068
Molecular FormulaC9H15IO4
Molecular Weight314.12 g/mol
Exact Mass314.00
IUPAC Name2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)C(C)I
InChIInChI=1S/C9H15IO4/c1-6(2)8(11)13-4-5-14-9(12)7(3)10/h6-7H,4-5H2,1-3H3
InChIKeyQESRPCDSYJWVGX-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate?
The IUPAC name of 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate (CID 166970068) is 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate is CC(C)C(=O)OCCOC(=O)C(C)I.
What is the InChIKey of 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate?
The InChIKey is QESRPCDSYJWVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IO4/c1-6(2)8(11)13-4-5-14-9(12)7(3)10/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate?
2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate has a molecular weight of 314.12 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate is sourced from PubChem (CID 166970068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).