ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate

C13H23IO3 — CID 114774705

IUPACethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OC(C)C(C)C)C1
InChIInChI=1S/C13H23IO3/c1-5-16-13(15)10-6-11(14)12(7-10)17-9(4)8(2)3/h8-12H,5-7H2,1-4H3
InChIKeyZPZXKANFBNGWEJ-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.19
Rot. Bonds5

About ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate

ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate (PubChem CID 114774705) has the molecular formula C13H23IO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate
PubChem CID114774705
Molecular FormulaC13H23IO3
Molecular Weight354.23 g/mol
Exact Mass354.07
IUPAC Nameethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OC(C)C(C)C)C1
InChIInChI=1S/C13H23IO3/c1-5-16-13(15)10-6-11(14)12(7-10)17-9(4)8(2)3/h8-12H,5-7H2,1-4H3
InChIKeyZPZXKANFBNGWEJ-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate (CID 114774705) is ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate is CCOC(=O)C1CC(I)C(OC(C)C(C)C)C1.
What is the InChIKey of ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate?
The InChIKey is ZPZXKANFBNGWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO3/c1-5-16-13(15)10-6-11(14)12(7-10)17-9(4)8(2)3/h8-12H,5-7H2,1-4H3.
What are the key properties of ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate?
ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 114774705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).