(1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate

C26H41IO5 — CID 23052192

IUPAC(1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate
SMILESCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C26H41IO5/c1-22(29)31-21-25(20-28)32-26(30)18-13-11-9-7-5-3-2-4-6-8-10-12-15-23-16-14-17-24(27)19-23/h14,16-17,19,25,28H,2-13,15,18,20-21H2,1H3
InChIKeyGSXFJZRJLCPSHX-UHFFFAOYSA-N
MW560.51 g/mol
LogP6.37
Rot. Bonds19

About (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate

(1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate (PubChem CID 23052192) has the molecular formula C26H41IO5 and a molecular weight of 560.51 g/mol. Its IUPAC name is (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate.

Molecular Properties

Compound Name(1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate
PubChem CID23052192
Molecular FormulaC26H41IO5
Molecular Weight560.51 g/mol
Exact Mass560.20
IUPAC Name(1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate
SMILESCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C26H41IO5/c1-22(29)31-21-25(20-28)32-26(30)18-13-11-9-7-5-3-2-4-6-8-10-12-15-23-16-14-17-24(27)19-23/h14,16-17,19,25,28H,2-13,15,18,20-21H2,1H3
InChIKeyGSXFJZRJLCPSHX-UHFFFAOYSA-N
XLogP6.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 56.37
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'}

Analyze (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate?
The IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate (CID 23052192) is (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate.
What is the SMILES notation for (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate?
The canonical SMILES for (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate is CC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCc1cccc(I)c1.
What is the InChIKey of (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate?
The InChIKey is GSXFJZRJLCPSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41IO5/c1-22(29)31-21-25(20-28)32-26(30)18-13-11-9-7-5-3-2-4-6-8-10-12-15-23-16-14-17-24(27)19-23/h14,16-17,19,25,28H,2-13,15,18,20-21H2,1H3.
What are the key properties of (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate?
(1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate has a molecular weight of 560.51 g/mol, XLogP of 6.37, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate is sourced from PubChem (CID 23052192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).