4-(3-iodophenyl)oxane-4-carbaldehyde

C12H13IO2 — CID 18786357

IUPAC4-(3-iodophenyl)oxane-4-carbaldehyde
SMILESO=CC1(c2cccc(I)c2)CCOCC1
InChIInChI=1S/C12H13IO2/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8-9H,4-7H2
InChIKeyYLCJJYUTPRPDJR-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.54
Rot. Bonds2

About 4-(3-iodophenyl)oxane-4-carbaldehyde

4-(3-iodophenyl)oxane-4-carbaldehyde (PubChem CID 18786357) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is 4-(3-iodophenyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-(3-iodophenyl)oxane-4-carbaldehyde
PubChem CID18786357
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name4-(3-iodophenyl)oxane-4-carbaldehyde
SMILESO=CC1(c2cccc(I)c2)CCOCC1
InChIInChI=1S/C12H13IO2/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8-9H,4-7H2
InChIKeyYLCJJYUTPRPDJR-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iodophenyl)oxane-4-carbaldehyde?
The IUPAC name of 4-(3-iodophenyl)oxane-4-carbaldehyde (CID 18786357) is 4-(3-iodophenyl)oxane-4-carbaldehyde.
What is the SMILES notation for 4-(3-iodophenyl)oxane-4-carbaldehyde?
The canonical SMILES for 4-(3-iodophenyl)oxane-4-carbaldehyde is O=CC1(c2cccc(I)c2)CCOCC1.
What is the InChIKey of 4-(3-iodophenyl)oxane-4-carbaldehyde?
The InChIKey is YLCJJYUTPRPDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8-9H,4-7H2.
What are the key properties of 4-(3-iodophenyl)oxane-4-carbaldehyde?
4-(3-iodophenyl)oxane-4-carbaldehyde has a molecular weight of 316.14 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodophenyl)oxane-4-carbaldehyde is sourced from PubChem (CID 18786357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).