ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate

C15H25IO4 — CID 114775074

IUPACethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OC2CC(C)OC(C)C2)C1
InChIInChI=1S/C15H25IO4/c1-4-18-15(17)11-7-13(16)14(8-11)20-12-5-9(2)19-10(3)6-12/h9-14H,4-8H2,1-3H3
InChIKeyCPKJAKVFEUWJOU-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.10
Rot. Bonds4

About ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate

ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate (PubChem CID 114775074) has the molecular formula C15H25IO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate
PubChem CID114775074
Molecular FormulaC15H25IO4
Molecular Weight396.27 g/mol
Exact Mass396.08
IUPAC Nameethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OC2CC(C)OC(C)C2)C1
InChIInChI=1S/C15H25IO4/c1-4-18-15(17)11-7-13(16)14(8-11)20-12-5-9(2)19-10(3)6-12/h9-14H,4-8H2,1-3H3
InChIKeyCPKJAKVFEUWJOU-UHFFFAOYSA-N
XLogP3.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate (CID 114775074) is ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate is CCOC(=O)C1CC(I)C(OC2CC(C)OC(C)C2)C1.
What is the InChIKey of ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate?
The InChIKey is CPKJAKVFEUWJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25IO4/c1-4-18-15(17)11-7-13(16)14(8-11)20-12-5-9(2)19-10(3)6-12/h9-14H,4-8H2,1-3H3.
What are the key properties of ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate?
ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate is sourced from PubChem (CID 114775074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).