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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Related Compounds

2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 139662377
3-methylidene-1,5-dioxaspiro[5.6]dodecane-2,4-dione
CID 139694670
3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 21058291
2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one
CID 86108964
6,10-dioxaspiro[4.5]decane-7,9-dione;5,9-dioxaspiro[3.5]nonane-6,8-dione;1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 159322778
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-4,1'-cyclobutane]-2,6-dione
CID 141158526
4,7-dimethylspiro[1,3-benzodioxole-2,1'-cyclopentane];ethane
CID 144634399
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one
CID 1042676
3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 90978245
3,4-dimethyl-1-oxaspiro[4.5]dec-3-en-2-one;ethane
CID 91260491

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).