1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one

C12H20O3 — CID 135038190

IUPAC1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one
SMILESCCCC(=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H20O3/c1-2-6-10(13)11-9-14-12(15-11)7-4-3-5-8-12/h11H,2-9H2,1H3/t11-/m1/s1
InChIKeyVGXXCSSYFXFCGC-LLVKDONJSA-N
MW212.29 g/mol
LogP2.43
Rot. Bonds3

About 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one

1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one (PubChem CID 135038190) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one
PubChem CID135038190
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one
SMILESCCCC(=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H20O3/c1-2-6-10(13)11-9-14-12(15-11)7-4-3-5-8-12/h11H,2-9H2,1H3/t11-/m1/s1
InChIKeyVGXXCSSYFXFCGC-LLVKDONJSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one?
The IUPAC name of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one (CID 135038190) is 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one.
What is the SMILES notation for 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one?
The canonical SMILES for 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one is CCCC(=O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one?
The InChIKey is VGXXCSSYFXFCGC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-6-10(13)11-9-14-12(15-11)7-4-3-5-8-12/h11H,2-9H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one?
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one is sourced from PubChem (CID 135038190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).