2-ethyl-4-(3-iodophenyl)oxan-4-ol

C13H17IO2 — CID 67623996

IUPAC2-ethyl-4-(3-iodophenyl)oxan-4-ol
SMILESCCC1CC(O)(c2cccc(I)c2)CCO1
InChIInChI=1S/C13H17IO2/c1-2-12-9-13(15,6-7-16-12)10-4-3-5-11(14)8-10/h3-5,8,12,15H,2,6-7,9H2,1H3
InChIKeyLNPTWXWHWFKEAM-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.07
Rot. Bonds2

About 2-ethyl-4-(3-iodophenyl)oxan-4-ol

2-ethyl-4-(3-iodophenyl)oxan-4-ol (PubChem CID 67623996) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-ethyl-4-(3-iodophenyl)oxan-4-ol.

Molecular Properties

Compound Name2-ethyl-4-(3-iodophenyl)oxan-4-ol
PubChem CID67623996
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Name2-ethyl-4-(3-iodophenyl)oxan-4-ol
SMILESCCC1CC(O)(c2cccc(I)c2)CCO1
InChIInChI=1S/C13H17IO2/c1-2-12-9-13(15,6-7-16-12)10-4-3-5-11(14)8-10/h3-5,8,12,15H,2,6-7,9H2,1H3
InChIKeyLNPTWXWHWFKEAM-UHFFFAOYSA-N
XLogP3.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.07
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 2-ethyl-4-(3-iodophenyl)oxan-4-ol?
The IUPAC name of 2-ethyl-4-(3-iodophenyl)oxan-4-ol (CID 67623996) is 2-ethyl-4-(3-iodophenyl)oxan-4-ol.
What is the SMILES notation for 2-ethyl-4-(3-iodophenyl)oxan-4-ol?
The canonical SMILES for 2-ethyl-4-(3-iodophenyl)oxan-4-ol is CCC1CC(O)(c2cccc(I)c2)CCO1.
What is the InChIKey of 2-ethyl-4-(3-iodophenyl)oxan-4-ol?
The InChIKey is LNPTWXWHWFKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c1-2-12-9-13(15,6-7-16-12)10-4-3-5-11(14)8-10/h3-5,8,12,15H,2,6-7,9H2,1H3.
What are the key properties of 2-ethyl-4-(3-iodophenyl)oxan-4-ol?
2-ethyl-4-(3-iodophenyl)oxan-4-ol has a molecular weight of 332.18 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-iodophenyl)oxan-4-ol is sourced from PubChem (CID 67623996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).