1,4-dioxaspiro[4.5]decan-7-ylidenemethanone

C9H12O3 — CID 141171885

IUPAC1,4-dioxaspiro[4.5]decan-7-ylidenemethanone
SMILESO=C=C1CCCC2(C1)OCCO2
InChIInChI=1S/C9H12O3/c10-7-8-2-1-3-9(6-8)11-4-5-12-9/h1-6H2
InChIKeyUDQOQZYDJLVWMW-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds

About 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone

1,4-dioxaspiro[4.5]decan-7-ylidenemethanone (PubChem CID 141171885) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-7-ylidenemethanone
PubChem CID141171885
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1,4-dioxaspiro[4.5]decan-7-ylidenemethanone
SMILESO=C=C1CCCC2(C1)OCCO2
InChIInChI=1S/C9H12O3/c10-7-8-2-1-3-9(6-8)11-4-5-12-9/h1-6H2
InChIKeyUDQOQZYDJLVWMW-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone (CID 141171885) is 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone is O=C=C1CCCC2(C1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone?
The InChIKey is UDQOQZYDJLVWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-8-2-1-3-9(6-8)11-4-5-12-9/h1-6H2.
What are the key properties of 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone?
1,4-dioxaspiro[4.5]decan-7-ylidenemethanone has a molecular weight of 168.19 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-7-ylidenemethanone is sourced from PubChem (CID 141171885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).