9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one

C13H18O3 — CID 102482596

IUPAC9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one
SMILESO=C1OCC2(CCCO2)C1C1=CCCCC1
InChIInChI=1S/C13H18O3/c14-12-11(10-5-2-1-3-6-10)13(9-15-12)7-4-8-16-13/h5,11H,1-4,6-9H2
InChIKeyXDVCQNSPHGZZMB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.21
Rot. Bonds1

About 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one

9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one (PubChem CID 102482596) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one
PubChem CID102482596
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one
SMILESO=C1OCC2(CCCO2)C1C1=CCCCC1
InChIInChI=1S/C13H18O3/c14-12-11(10-5-2-1-3-6-10)13(9-15-12)7-4-8-16-13/h5,11H,1-4,6-9H2
InChIKeyXDVCQNSPHGZZMB-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one?
The IUPAC name of 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one (CID 102482596) is 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one?
The canonical SMILES for 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one is O=C1OCC2(CCCO2)C1C1=CCCCC1.
What is the InChIKey of 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one?
The InChIKey is XDVCQNSPHGZZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-12-11(10-5-2-1-3-6-10)13(9-15-12)7-4-8-16-13/h5,11H,1-4,6-9H2.
What are the key properties of 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one?
9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one has a molecular weight of 222.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 102482596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).