3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride

C11H13ClO3 — CID 13082976

IUPAC3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride
SMILESCC1=C(C(=O)Cl)C2(CCCCC2)OC1=O
InChIInChI=1S/C11H13ClO3/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11/h2-6H2,1H3
InChIKeyXTQJOVWZUCXTFM-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.33
Rot. Bonds1

About 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride

3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride (PubChem CID 13082976) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride.

Molecular Properties

Compound Name3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride
PubChem CID13082976
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride
SMILESCC1=C(C(=O)Cl)C2(CCCCC2)OC1=O
InChIInChI=1S/C11H13ClO3/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11/h2-6H2,1H3
InChIKeyXTQJOVWZUCXTFM-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride?
The IUPAC name of 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride (CID 13082976) is 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride.
What is the SMILES notation for 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride?
The canonical SMILES for 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride is CC1=C(C(=O)Cl)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride?
The InChIKey is XTQJOVWZUCXTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11/h2-6H2,1H3.
What are the key properties of 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride?
3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride has a molecular weight of 228.67 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl chloride is sourced from PubChem (CID 13082976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).