1-iodohexan-2-yl acetate

C8H15IO2 — CID 11184782

IUPAC1-iodohexan-2-yl acetate
SMILESCCCCC(CI)OC(C)=O
InChIInChI=1S/C8H15IO2/c1-3-4-5-8(6-9)11-7(2)10/h8H,3-6H2,1-2H3
InChIKeyHTUQYXMKFFDWHX-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.54
Rot. Bonds5

About 1-iodohexan-2-yl acetate

1-iodohexan-2-yl acetate (PubChem CID 11184782) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is 1-iodohexan-2-yl acetate.

Molecular Properties

Compound Name1-iodohexan-2-yl acetate
PubChem CID11184782
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Name1-iodohexan-2-yl acetate
SMILESCCCCC(CI)OC(C)=O
InChIInChI=1S/C8H15IO2/c1-3-4-5-8(6-9)11-7(2)10/h8H,3-6H2,1-2H3
InChIKeyHTUQYXMKFFDWHX-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.54
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-iodohexan-2-yl acetate?
The IUPAC name of 1-iodohexan-2-yl acetate (CID 11184782) is 1-iodohexan-2-yl acetate.
What is the SMILES notation for 1-iodohexan-2-yl acetate?
The canonical SMILES for 1-iodohexan-2-yl acetate is CCCCC(CI)OC(C)=O.
What is the InChIKey of 1-iodohexan-2-yl acetate?
The InChIKey is HTUQYXMKFFDWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO2/c1-3-4-5-8(6-9)11-7(2)10/h8H,3-6H2,1-2H3.
What are the key properties of 1-iodohexan-2-yl acetate?
1-iodohexan-2-yl acetate has a molecular weight of 270.11 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodohexan-2-yl acetate is sourced from PubChem (CID 11184782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).