1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one

C11H18O3 — CID 89337051

IUPAC1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CCCC12OCCO2
InChIInChI=1S/C11H18O3/c1-8(2)10(12)9-4-3-5-11(9)13-6-7-14-11/h8-9H,3-7H2,1-2H3
InChIKeyBEYXDBNJYXGOKO-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds2

About 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one

1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one (PubChem CID 89337051) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one
PubChem CID89337051
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CCCC12OCCO2
InChIInChI=1S/C11H18O3/c1-8(2)10(12)9-4-3-5-11(9)13-6-7-14-11/h8-9H,3-7H2,1-2H3
InChIKeyBEYXDBNJYXGOKO-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one (CID 89337051) is 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one is CC(C)C(=O)C1CCCC12OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one?
The InChIKey is BEYXDBNJYXGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)10(12)9-4-3-5-11(9)13-6-7-14-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one?
1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.4]nonan-9-yl)-2-methylpropan-1-one is sourced from PubChem (CID 89337051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).