2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone

C10H15ClO3 — CID 91756882

IUPAC2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CCl)C1CCC2(CC1)OCCO2
InChIInChI=1S/C10H15ClO3/c11-7-9(12)8-1-3-10(4-2-8)13-5-6-14-10/h8H,1-7H2
InChIKeyHNRCQSVWUJWTRK-UHFFFAOYSA-N
MW218.68 g/mol
LogP1.73
Rot. Bonds2

About 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone

2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone (PubChem CID 91756882) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone
PubChem CID91756882
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CCl)C1CCC2(CC1)OCCO2
InChIInChI=1S/C10H15ClO3/c11-7-9(12)8-1-3-10(4-2-8)13-5-6-14-10/h8H,1-7H2
InChIKeyHNRCQSVWUJWTRK-UHFFFAOYSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone (CID 91756882) is 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone is O=C(CCl)C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is HNRCQSVWUJWTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO3/c11-7-9(12)8-1-3-10(4-2-8)13-5-6-14-10/h8H,1-7H2.
What are the key properties of 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 218.68 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 91756882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).