ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate

C11H17IO3 — CID 10448898

IUPACethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate
SMILESCCOC(=O)C1C(I)COC12CCCC2
InChIInChI=1S/C11H17IO3/c1-2-14-10(13)9-8(12)7-15-11(9)5-3-4-6-11/h8-9H,2-7H2,1H3
InChIKeyQZVLYMVMDCBDOQ-UHFFFAOYSA-N
MW324.16 g/mol
LogP2.31
Rot. Bonds2

About ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate

ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate (PubChem CID 10448898) has the molecular formula C11H17IO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate
PubChem CID10448898
Molecular FormulaC11H17IO3
Molecular Weight324.16 g/mol
Exact Mass324.02
IUPAC Nameethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate
SMILESCCOC(=O)C1C(I)COC12CCCC2
InChIInChI=1S/C11H17IO3/c1-2-14-10(13)9-8(12)7-15-11(9)5-3-4-6-11/h8-9H,2-7H2,1H3
InChIKeyQZVLYMVMDCBDOQ-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 52.31
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-1-oxaspiro[4.4]nonane-4-carboxylate?
The IUPAC name of ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate (CID 10448898) is ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate.
What is the SMILES notation for ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate?
The canonical SMILES for ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate is CCOC(=O)C1C(I)COC12CCCC2.
What is the InChIKey of ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate?
The InChIKey is QZVLYMVMDCBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO3/c1-2-14-10(13)9-8(12)7-15-11(9)5-3-4-6-11/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate?
ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate has a molecular weight of 324.16 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-1-oxaspiro[4.4]nonane-4-carboxylate is sourced from PubChem (CID 10448898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).