8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride

C9H12Cl2O3 — CID 165485826

IUPAC8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)C1(Cl)CCC2(CC1)OCCO2
InChIInChI=1S/C9H12Cl2O3/c10-7(12)8(11)1-3-9(4-2-8)13-5-6-14-9/h1-6H2
InChIKeyXWEJORVJPQFSJJ-UHFFFAOYSA-N
MW239.10 g/mol
LogP2.05
Rot. Bonds1

About 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride

8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride (PubChem CID 165485826) has the molecular formula C9H12Cl2O3 and a molecular weight of 239.10 g/mol. Its IUPAC name is 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride.

Molecular Properties

Compound Name8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
PubChem CID165485826
Molecular FormulaC9H12Cl2O3
Molecular Weight239.10 g/mol
Exact Mass238.02
IUPAC Name8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)C1(Cl)CCC2(CC1)OCCO2
InChIInChI=1S/C9H12Cl2O3/c10-7(12)8(11)1-3-9(4-2-8)13-5-6-14-9/h1-6H2
InChIKeyXWEJORVJPQFSJJ-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The IUPAC name of 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride (CID 165485826) is 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride.
What is the SMILES notation for 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The canonical SMILES for 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride is O=C(Cl)C1(Cl)CCC2(CC1)OCCO2.
What is the InChIKey of 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The InChIKey is XWEJORVJPQFSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O3/c10-7(12)8(11)1-3-9(4-2-8)13-5-6-14-9/h1-6H2.
What are the key properties of 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride has a molecular weight of 239.10 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride is sourced from PubChem (CID 165485826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).