4-(4-iodophenyl)oxepan-4-ol

C12H15IO2 — CID 66911955

IUPAC4-(4-iodophenyl)oxepan-4-ol
SMILESOC1(c2ccc(I)cc2)CCCOCC1
InChIInChI=1S/C12H15IO2/c13-11-4-2-10(3-5-11)12(14)6-1-8-15-9-7-12/h2-5,14H,1,6-9H2
InChIKeyIDWNIFFTIUOJTO-UHFFFAOYSA-N
MW318.15 g/mol
LogP2.68
Rot. Bonds1

About 4-(4-iodophenyl)oxepan-4-ol

4-(4-iodophenyl)oxepan-4-ol (PubChem CID 66911955) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 4-(4-iodophenyl)oxepan-4-ol.

Molecular Properties

Compound Name4-(4-iodophenyl)oxepan-4-ol
PubChem CID66911955
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name4-(4-iodophenyl)oxepan-4-ol
SMILESOC1(c2ccc(I)cc2)CCCOCC1
InChIInChI=1S/C12H15IO2/c13-11-4-2-10(3-5-11)12(14)6-1-8-15-9-7-12/h2-5,14H,1,6-9H2
InChIKeyIDWNIFFTIUOJTO-UHFFFAOYSA-N
XLogP2.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)oxepan-4-ol?
The IUPAC name of 4-(4-iodophenyl)oxepan-4-ol (CID 66911955) is 4-(4-iodophenyl)oxepan-4-ol.
What is the SMILES notation for 4-(4-iodophenyl)oxepan-4-ol?
The canonical SMILES for 4-(4-iodophenyl)oxepan-4-ol is OC1(c2ccc(I)cc2)CCCOCC1.
What is the InChIKey of 4-(4-iodophenyl)oxepan-4-ol?
The InChIKey is IDWNIFFTIUOJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c13-11-4-2-10(3-5-11)12(14)6-1-8-15-9-7-12/h2-5,14H,1,6-9H2.
What are the key properties of 4-(4-iodophenyl)oxepan-4-ol?
4-(4-iodophenyl)oxepan-4-ol has a molecular weight of 318.15 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)oxepan-4-ol is sourced from PubChem (CID 66911955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).