[3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate

C20H29IO5 — CID 14771652

IUPAC[3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate
SMILESCCCCCCCC(=O)OCC(CO)OC(=O)CCc1cccc(I)c1
InChIInChI=1S/C20H29IO5/c1-2-3-4-5-6-10-19(23)25-15-18(14-22)26-20(24)12-11-16-8-7-9-17(21)13-16/h7-9,13,18,22H,2-6,10-12,14-15H2,1H3
InChIKeyVBAIQXAYGLOFRT-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.03
Rot. Bonds13

About [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate

[3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate (PubChem CID 14771652) has the molecular formula C20H29IO5 and a molecular weight of 476.35 g/mol. Its IUPAC name is [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate
PubChem CID14771652
Molecular FormulaC20H29IO5
Molecular Weight476.35 g/mol
Exact Mass476.11
IUPAC Name[3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate
SMILESCCCCCCCC(=O)OCC(CO)OC(=O)CCc1cccc(I)c1
InChIInChI=1S/C20H29IO5/c1-2-3-4-5-6-10-19(23)25-15-18(14-22)26-20(24)12-11-16-8-7-9-17(21)13-16/h7-9,13,18,22H,2-6,10-12,14-15H2,1H3
InChIKeyVBAIQXAYGLOFRT-UHFFFAOYSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate?
The IUPAC name of [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate (CID 14771652) is [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate.
What is the SMILES notation for [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate?
The canonical SMILES for [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate is CCCCCCCC(=O)OCC(CO)OC(=O)CCc1cccc(I)c1.
What is the InChIKey of [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate?
The InChIKey is VBAIQXAYGLOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IO5/c1-2-3-4-5-6-10-19(23)25-15-18(14-22)26-20(24)12-11-16-8-7-9-17(21)13-16/h7-9,13,18,22H,2-6,10-12,14-15H2,1H3.
What are the key properties of [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate?
[3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate has a molecular weight of 476.35 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate is sourced from PubChem (CID 14771652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).