8-(2-iodophenoxy)oct-5-ynal

C14H15IO2 — CID 11810020

IUPAC8-(2-iodophenoxy)oct-5-ynal
SMILESO=CCCCC#CCCOc1ccccc1I
InChIInChI=1S/C14H15IO2/c15-13-9-5-6-10-14(13)17-12-8-4-2-1-3-7-11-16/h5-6,9-11H,1,3,7-8,12H2
InChIKeyJBJYGENGUJHMTO-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.43
Rot. Bonds6

About 8-(2-iodophenoxy)oct-5-ynal

8-(2-iodophenoxy)oct-5-ynal (PubChem CID 11810020) has the molecular formula C14H15IO2 and a molecular weight of 342.18 g/mol. Its IUPAC name is 8-(2-iodophenoxy)oct-5-ynal.

Molecular Properties

Compound Name8-(2-iodophenoxy)oct-5-ynal
PubChem CID11810020
Molecular FormulaC14H15IO2
Molecular Weight342.18 g/mol
Exact Mass342.01
IUPAC Name8-(2-iodophenoxy)oct-5-ynal
SMILESO=CCCCC#CCCOc1ccccc1I
InChIInChI=1S/C14H15IO2/c15-13-9-5-6-10-14(13)17-12-8-4-2-1-3-7-11-16/h5-6,9-11H,1,3,7-8,12H2
InChIKeyJBJYGENGUJHMTO-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-iodophenoxy)oct-5-ynal?
The IUPAC name of 8-(2-iodophenoxy)oct-5-ynal (CID 11810020) is 8-(2-iodophenoxy)oct-5-ynal.
What is the SMILES notation for 8-(2-iodophenoxy)oct-5-ynal?
The canonical SMILES for 8-(2-iodophenoxy)oct-5-ynal is O=CCCCC#CCCOc1ccccc1I.
What is the InChIKey of 8-(2-iodophenoxy)oct-5-ynal?
The InChIKey is JBJYGENGUJHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IO2/c15-13-9-5-6-10-14(13)17-12-8-4-2-1-3-7-11-16/h5-6,9-11H,1,3,7-8,12H2.
What are the key properties of 8-(2-iodophenoxy)oct-5-ynal?
8-(2-iodophenoxy)oct-5-ynal has a molecular weight of 342.18 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodophenoxy)oct-5-ynal is sourced from PubChem (CID 11810020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).