1-iodoethyl cyclopentanecarboxylate

C8H13IO2 — CID 23019514

IUPAC1-iodoethyl cyclopentanecarboxylate
SMILESCC(I)OC(=O)C1CCCC1
InChIInChI=1S/C8H13IO2/c1-6(9)11-8(10)7-4-2-3-5-7/h6-7H,2-5H2,1H3
InChIKeyCTBCRFJJWQNUBG-UHFFFAOYSA-N
MW268.09 g/mol
LogP2.50
Rot. Bonds2

About 1-iodoethyl cyclopentanecarboxylate

1-iodoethyl cyclopentanecarboxylate (PubChem CID 23019514) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is 1-iodoethyl cyclopentanecarboxylate.

Molecular Properties

Compound Name1-iodoethyl cyclopentanecarboxylate
PubChem CID23019514
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Name1-iodoethyl cyclopentanecarboxylate
SMILESCC(I)OC(=O)C1CCCC1
InChIInChI=1S/C8H13IO2/c1-6(9)11-8(10)7-4-2-3-5-7/h6-7H,2-5H2,1H3
InChIKeyCTBCRFJJWQNUBG-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-iodoethyl cyclopentanecarboxylate?
The IUPAC name of 1-iodoethyl cyclopentanecarboxylate (CID 23019514) is 1-iodoethyl cyclopentanecarboxylate.
What is the SMILES notation for 1-iodoethyl cyclopentanecarboxylate?
The canonical SMILES for 1-iodoethyl cyclopentanecarboxylate is CC(I)OC(=O)C1CCCC1.
What is the InChIKey of 1-iodoethyl cyclopentanecarboxylate?
The InChIKey is CTBCRFJJWQNUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO2/c1-6(9)11-8(10)7-4-2-3-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-iodoethyl cyclopentanecarboxylate?
1-iodoethyl cyclopentanecarboxylate has a molecular weight of 268.09 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl cyclopentanecarboxylate is sourced from PubChem (CID 23019514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).