[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate

C14H15IO6 — CID 11281202

IUPAC[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate
SMILESCOCOc1cc(OC(=O)CCC(C)=O)cc(C(=O)I)c1
InChIInChI=1S/C14H15IO6/c1-9(16)3-4-13(17)21-12-6-10(14(15)18)5-11(7-12)20-8-19-2/h5-7H,3-4,8H2,1-2H3
InChIKeyWIKFRMNBNJGYOJ-UHFFFAOYSA-N
MW406.17 g/mol
LogP2.52
Rot. Bonds8

About [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate

[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate (PubChem CID 11281202) has the molecular formula C14H15IO6 and a molecular weight of 406.17 g/mol. Its IUPAC name is [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate.

Molecular Properties

Compound Name[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate
PubChem CID11281202
Molecular FormulaC14H15IO6
Molecular Weight406.17 g/mol
Exact Mass405.99
IUPAC Name[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate
SMILESCOCOc1cc(OC(=O)CCC(C)=O)cc(C(=O)I)c1
InChIInChI=1S/C14H15IO6/c1-9(16)3-4-13(17)21-12-6-10(14(15)18)5-11(7-12)20-8-19-2/h5-7H,3-4,8H2,1-2H3
InChIKeyWIKFRMNBNJGYOJ-UHFFFAOYSA-N
XLogP2.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.17
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate 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 [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate?
The IUPAC name of [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate (CID 11281202) is [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate.
What is the SMILES notation for [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate?
The canonical SMILES for [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate is COCOc1cc(OC(=O)CCC(C)=O)cc(C(=O)I)c1.
What is the InChIKey of [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate?
The InChIKey is WIKFRMNBNJGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IO6/c1-9(16)3-4-13(17)21-12-6-10(14(15)18)5-11(7-12)20-8-19-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate?
[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate has a molecular weight of 406.17 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate is sourced from PubChem (CID 11281202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).