3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one

C10H15ClO2 — CID 11159994

IUPAC3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCl)CC12CCCCC2
InChIInChI=1S/C10H15ClO2/c11-7-8-6-10(9(12)13-8)4-2-1-3-5-10/h8H,1-7H2
InChIKeyTXUZHZRMHQWXQU-UHFFFAOYSA-N
MW202.68 g/mol
LogP2.49
Rot. Bonds1

About 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one

3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one (PubChem CID 11159994) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one
PubChem CID11159994
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCl)CC12CCCCC2
InChIInChI=1S/C10H15ClO2/c11-7-8-6-10(9(12)13-8)4-2-1-3-5-10/h8H,1-7H2
InChIKeyTXUZHZRMHQWXQU-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one (CID 11159994) is 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCl)CC12CCCCC2.
What is the InChIKey of 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one?
The InChIKey is TXUZHZRMHQWXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO2/c11-7-8-6-10(9(12)13-8)4-2-1-3-5-10/h8H,1-7H2.
What are the key properties of 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one?
3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one has a molecular weight of 202.68 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 11159994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).