3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one

C10H17IO4 — CID 170196515

IUPAC3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one
SMILESCCC(C)C(O)OC1C(=O)OC(C)C1I
InChIInChI=1S/C10H17IO4/c1-4-5(2)9(12)15-8-7(11)6(3)14-10(8)13/h5-9,12H,4H2,1-3H3
InChIKeyYEMCJGMTWUYSPD-UHFFFAOYSA-N
MW328.15 g/mol
LogP1.49
Rot. Bonds4

About 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one

3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one (PubChem CID 170196515) has the molecular formula C10H17IO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one
PubChem CID170196515
Molecular FormulaC10H17IO4
Molecular Weight328.15 g/mol
Exact Mass328.02
IUPAC Name3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one
SMILESCCC(C)C(O)OC1C(=O)OC(C)C1I
InChIInChI=1S/C10H17IO4/c1-4-5(2)9(12)15-8-7(11)6(3)14-10(8)13/h5-9,12H,4H2,1-3H3
InChIKeyYEMCJGMTWUYSPD-UHFFFAOYSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one?
The IUPAC name of 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one (CID 170196515) is 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one.
What is the SMILES notation for 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one?
The canonical SMILES for 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one is CCC(C)C(O)OC1C(=O)OC(C)C1I.
What is the InChIKey of 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one?
The InChIKey is YEMCJGMTWUYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO4/c1-4-5(2)9(12)15-8-7(11)6(3)14-10(8)13/h5-9,12H,4H2,1-3H3.
What are the key properties of 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one?
3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one has a molecular weight of 328.15 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one is sourced from PubChem (CID 170196515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).