3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one

C10H13IO3 — CID 15001686

IUPAC3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC1=C(I)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C10H13IO3/c1-7-8(11)9(12)14-10(13-7)5-3-2-4-6-10/h2-6H2,1H3
InChIKeyOYJHKBGBPQQBNC-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.89
Rot. Bonds

About 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one

3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 15001686) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID15001686
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Name3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC1=C(I)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C10H13IO3/c1-7-8(11)9(12)14-10(13-7)5-3-2-4-6-10/h2-6H2,1H3
InChIKeyOYJHKBGBPQQBNC-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 15001686) is 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one is CC1=C(I)C(=O)OC2(CCCCC2)O1.
What is the InChIKey of 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is OYJHKBGBPQQBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-7-8(11)9(12)14-10(13-7)5-3-2-4-6-10/h2-6H2,1H3.
What are the key properties of 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 308.12 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 15001686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).