1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone

C10H16O4 — CID 71420969

IUPAC1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone
SMILESCC(=O)C1CC2(OCCO2)C(C)(C)O1
InChIInChI=1S/C10H16O4/c1-7(11)8-6-10(9(2,3)14-8)12-4-5-13-10/h8H,4-6H2,1-3H3
InChIKeyKBFIYEXEPSEBFF-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.89
Rot. Bonds1

About 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone

1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone (PubChem CID 71420969) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone.

Molecular Properties

Compound Name1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone
PubChem CID71420969
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone
SMILESCC(=O)C1CC2(OCCO2)C(C)(C)O1
InChIInChI=1S/C10H16O4/c1-7(11)8-6-10(9(2,3)14-8)12-4-5-13-10/h8H,4-6H2,1-3H3
InChIKeyKBFIYEXEPSEBFF-UHFFFAOYSA-N
XLogP0.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone?
The IUPAC name of 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone (CID 71420969) is 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone.
What is the SMILES notation for 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone?
The canonical SMILES for 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone is CC(=O)C1CC2(OCCO2)C(C)(C)O1.
What is the InChIKey of 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone?
The InChIKey is KBFIYEXEPSEBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)8-6-10(9(2,3)14-8)12-4-5-13-10/h8H,4-6H2,1-3H3.
What are the key properties of 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone?
1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone has a molecular weight of 200.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-1,4,7-trioxaspiro[4.4]nonan-8-yl)ethanone is sourced from PubChem (CID 71420969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).