9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene

C18H17IO2 — CID 145450214

IUPAC9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene
SMILESC=CC(C)(C)OC1(I)c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H17IO2/c1-4-17(2,3)21-18(19)13-9-5-7-11-15(13)20-16-12-8-6-10-14(16)18/h4-12H,1H2,2-3H3
InChIKeyJENJNOCXSKPTJX-UHFFFAOYSA-N
MW392.24 g/mol
LogP5.41
Rot. Bonds3

About 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene

9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene (PubChem CID 145450214) has the molecular formula C18H17IO2 and a molecular weight of 392.24 g/mol. Its IUPAC name is 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene.

Molecular Properties

Compound Name9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene
PubChem CID145450214
Molecular FormulaC18H17IO2
Molecular Weight392.24 g/mol
Exact Mass392.03
IUPAC Name9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene
SMILESC=CC(C)(C)OC1(I)c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H17IO2/c1-4-17(2,3)21-18(19)13-9-5-7-11-15(13)20-16-12-8-6-10-14(16)18/h4-12H,1H2,2-3H3
InChIKeyJENJNOCXSKPTJX-UHFFFAOYSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene?
The IUPAC name of 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene (CID 145450214) is 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene.
What is the SMILES notation for 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene?
The canonical SMILES for 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene is C=CC(C)(C)OC1(I)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene?
The InChIKey is JENJNOCXSKPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IO2/c1-4-17(2,3)21-18(19)13-9-5-7-11-15(13)20-16-12-8-6-10-14(16)18/h4-12H,1H2,2-3H3.
What are the key properties of 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene?
9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene has a molecular weight of 392.24 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-9-(2-methylbut-3-en-2-yloxy)xanthene is sourced from PubChem (CID 145450214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).