7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane

C9H15IO — CID 131408680

IUPAC7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane
SMILESCC1CC2(COC(CI)C2)C1
InChIInChI=1S/C9H15IO/c1-7-2-9(3-7)4-8(5-10)11-6-9/h7-8H,2-6H2,1H3
InChIKeyNYTUEMMYODHPQT-UHFFFAOYSA-N
MW266.12 g/mol
LogP2.63
Rot. Bonds1

About 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane

7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane (PubChem CID 131408680) has the molecular formula C9H15IO and a molecular weight of 266.12 g/mol. Its IUPAC name is 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane.

Molecular Properties

Compound Name7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane
PubChem CID131408680
Molecular FormulaC9H15IO
Molecular Weight266.12 g/mol
Exact Mass266.02
IUPAC Name7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane
SMILESCC1CC2(COC(CI)C2)C1
InChIInChI=1S/C9H15IO/c1-7-2-9(3-7)4-8(5-10)11-6-9/h7-8H,2-6H2,1H3
InChIKeyNYTUEMMYODHPQT-UHFFFAOYSA-N
XLogP2.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane?
The IUPAC name of 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane (CID 131408680) is 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane.
What is the SMILES notation for 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane?
The canonical SMILES for 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane is CC1CC2(COC(CI)C2)C1.
What is the InChIKey of 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane?
The InChIKey is NYTUEMMYODHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IO/c1-7-2-9(3-7)4-8(5-10)11-6-9/h7-8H,2-6H2,1H3.
What are the key properties of 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane?
7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane has a molecular weight of 266.12 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane is sourced from PubChem (CID 131408680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).