7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one

C12H19ClO3 — CID 121003180

IUPAC7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CCCCCl)OCCO2
InChIInChI=1S/C12H19ClO3/c13-6-2-1-3-10-9-12(5-4-11(10)14)15-7-8-16-12/h10H,1-9H2
InChIKeyKZWYNYZEGZKWGE-UHFFFAOYSA-N
MW246.73 g/mol
LogP2.51
Rot. Bonds4

About 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one

7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 121003180) has the molecular formula C12H19ClO3 and a molecular weight of 246.73 g/mol. Its IUPAC name is 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID121003180
Molecular FormulaC12H19ClO3
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Name7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CCCCCl)OCCO2
InChIInChI=1S/C12H19ClO3/c13-6-2-1-3-10-9-12(5-4-11(10)14)15-7-8-16-12/h10H,1-9H2
InChIKeyKZWYNYZEGZKWGE-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one (CID 121003180) is 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1CCCCCl)OCCO2.
What is the InChIKey of 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is KZWYNYZEGZKWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO3/c13-6-2-1-3-10-9-12(5-4-11(10)14)15-7-8-16-12/h10H,1-9H2.
What are the key properties of 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one?
7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 246.73 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 121003180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).