1,7-dioxaspiro[5.5]undec-3-en-5-one

C9H12O3 — CID 24975470

IUPAC1,7-dioxaspiro[5.5]undec-3-en-5-one
SMILESO=C1C=CCOC12CCCCO2
InChIInChI=1S/C9H12O3/c10-8-4-3-7-12-9(8)5-1-2-6-11-9/h3-4H,1-2,5-7H2
InChIKeyIJQORTFIKBRNIM-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds

About 1,7-dioxaspiro[5.5]undec-3-en-5-one

1,7-dioxaspiro[5.5]undec-3-en-5-one (PubChem CID 24975470) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1,7-dioxaspiro[5.5]undec-3-en-5-one.

Molecular Properties

Compound Name1,7-dioxaspiro[5.5]undec-3-en-5-one
PubChem CID24975470
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1,7-dioxaspiro[5.5]undec-3-en-5-one
SMILESO=C1C=CCOC12CCCCO2
InChIInChI=1S/C9H12O3/c10-8-4-3-7-12-9(8)5-1-2-6-11-9/h3-4H,1-2,5-7H2
InChIKeyIJQORTFIKBRNIM-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7-dioxaspiro[5.5]undec-3-en-5-one?
The IUPAC name of 1,7-dioxaspiro[5.5]undec-3-en-5-one (CID 24975470) is 1,7-dioxaspiro[5.5]undec-3-en-5-one.
What is the SMILES notation for 1,7-dioxaspiro[5.5]undec-3-en-5-one?
The canonical SMILES for 1,7-dioxaspiro[5.5]undec-3-en-5-one is O=C1C=CCOC12CCCCO2.
What is the InChIKey of 1,7-dioxaspiro[5.5]undec-3-en-5-one?
The InChIKey is IJQORTFIKBRNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-3-7-12-9(8)5-1-2-6-11-9/h3-4H,1-2,5-7H2.
What are the key properties of 1,7-dioxaspiro[5.5]undec-3-en-5-one?
1,7-dioxaspiro[5.5]undec-3-en-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dioxaspiro[5.5]undec-3-en-5-one is sourced from PubChem (CID 24975470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).