[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate

C13H17IO4 — CID 166949518

IUPAC[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
SMILESCC(C)(I)OCC(O)COC(=O)c1ccccc1
InChIInChI=1S/C13H17IO4/c1-13(2,14)18-9-11(15)8-17-12(16)10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3
InChIKeyDNCYLMGDWISNFU-UHFFFAOYSA-N
MW364.18 g/mol
LogP2.39
Rot. Bonds6

About [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate

[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate (PubChem CID 166949518) has the molecular formula C13H17IO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
PubChem CID166949518
Molecular FormulaC13H17IO4
Molecular Weight364.18 g/mol
Exact Mass364.02
IUPAC Name[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
SMILESCC(C)(I)OCC(O)COC(=O)c1ccccc1
InChIInChI=1S/C13H17IO4/c1-13(2,14)18-9-11(15)8-17-12(16)10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3
InChIKeyDNCYLMGDWISNFU-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
CID 11484150
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate?
The IUPAC name of [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate (CID 166949518) is [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate.
What is the SMILES notation for [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate?
The canonical SMILES for [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate is CC(C)(I)OCC(O)COC(=O)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate?
The InChIKey is DNCYLMGDWISNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO4/c1-13(2,14)18-9-11(15)8-17-12(16)10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3.
What are the key properties of [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate?
[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate has a molecular weight of 364.18 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate is sourced from PubChem (CID 166949518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).