4-iodobutyl acetate

C6H11IO2 — CID 2733405

IUPAC4-iodobutyl acetate
SMILESCC(=O)OCCCCI
InChIInChI=1S/C6H11IO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKeyFLPVVTDEKLGZDZ-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.76
Rot. Bonds4

About 4-iodobutyl acetate

4-iodobutyl acetate (PubChem CID 2733405) has the molecular formula C6H11IO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is 4-iodobutyl acetate.

Molecular Properties

Compound Name4-iodobutyl acetate
PubChem CID2733405
Molecular FormulaC6H11IO2
Molecular Weight242.06 g/mol
Exact Mass241.98
IUPAC Name4-iodobutyl acetate
SMILESCC(=O)OCCCCI
InChIInChI=1S/C6H11IO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKeyFLPVVTDEKLGZDZ-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-iodobutyl acetate?
The IUPAC name of 4-iodobutyl acetate (CID 2733405) is 4-iodobutyl acetate.
What is the SMILES notation for 4-iodobutyl acetate?
The canonical SMILES for 4-iodobutyl acetate is CC(=O)OCCCCI.
What is the InChIKey of 4-iodobutyl acetate?
The InChIKey is FLPVVTDEKLGZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3.
What are the key properties of 4-iodobutyl acetate?
4-iodobutyl acetate has a molecular weight of 242.06 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl acetate is sourced from PubChem (CID 2733405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).