4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione

C19H27IO3 — CID 514048

IUPAC4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccccc1I)C(=O)CC
InChIInChI=1S/C19H27IO3/c1-3-17(21)15(18(22)4-2)11-7-5-6-10-14-23-19-13-9-8-12-16(19)20/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3
InChIKeyPFGKJRVSAITTSE-UHFFFAOYSA-N
MW430.33 g/mol
LogP5.19
Rot. Bonds12

About 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione

4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione (PubChem CID 514048) has the molecular formula C19H27IO3 and a molecular weight of 430.33 g/mol. Its IUPAC name is 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione
PubChem CID514048
Molecular FormulaC19H27IO3
Molecular Weight430.33 g/mol
Exact Mass430.10
IUPAC Name4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccccc1I)C(=O)CC
InChIInChI=1S/C19H27IO3/c1-3-17(21)15(18(22)4-2)11-7-5-6-10-14-23-19-13-9-8-12-16(19)20/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3
InChIKeyPFGKJRVSAITTSE-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione (CID 514048) is 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCOc1ccccc1I)C(=O)CC.
What is the InChIKey of 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione?
The InChIKey is PFGKJRVSAITTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IO3/c1-3-17(21)15(18(22)4-2)11-7-5-6-10-14-23-19-13-9-8-12-16(19)20/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3.
What are the key properties of 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione?
4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione has a molecular weight of 430.33 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-iodophenoxy)hexyl]heptane-3,5-dione is sourced from PubChem (CID 514048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).