propan-2-yl 3-hydroxy-4-iodobutanoate

C7H13IO3 — CID 54548727

IUPACpropan-2-yl 3-hydroxy-4-iodobutanoate
SMILESCC(C)OC(=O)CC(O)CI
InChIInChI=1S/C7H13IO3/c1-5(2)11-7(10)3-6(9)4-8/h5-6,9H,3-4H2,1-2H3
InChIKeyZIKBGGDZBKRRSD-UHFFFAOYSA-N
MW272.08 g/mol
LogP1.12
Rot. Bonds4

About propan-2-yl 3-hydroxy-4-iodobutanoate

propan-2-yl 3-hydroxy-4-iodobutanoate (PubChem CID 54548727) has the molecular formula C7H13IO3 and a molecular weight of 272.08 g/mol. Its IUPAC name is propan-2-yl 3-hydroxy-4-iodobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-hydroxy-4-iodobutanoate
PubChem CID54548727
Molecular FormulaC7H13IO3
Molecular Weight272.08 g/mol
Exact Mass271.99
IUPAC Namepropan-2-yl 3-hydroxy-4-iodobutanoate
SMILESCC(C)OC(=O)CC(O)CI
InChIInChI=1S/C7H13IO3/c1-5(2)11-7(10)3-6(9)4-8/h5-6,9H,3-4H2,1-2H3
InChIKeyZIKBGGDZBKRRSD-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 propan-2-yl 3-hydroxy-4-iodobutanoate?
The IUPAC name of propan-2-yl 3-hydroxy-4-iodobutanoate (CID 54548727) is propan-2-yl 3-hydroxy-4-iodobutanoate.
What is the SMILES notation for propan-2-yl 3-hydroxy-4-iodobutanoate?
The canonical SMILES for propan-2-yl 3-hydroxy-4-iodobutanoate is CC(C)OC(=O)CC(O)CI.
What is the InChIKey of propan-2-yl 3-hydroxy-4-iodobutanoate?
The InChIKey is ZIKBGGDZBKRRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO3/c1-5(2)11-7(10)3-6(9)4-8/h5-6,9H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 3-hydroxy-4-iodobutanoate?
propan-2-yl 3-hydroxy-4-iodobutanoate has a molecular weight of 272.08 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-hydroxy-4-iodobutanoate is sourced from PubChem (CID 54548727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).