1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone

C12H20O3 — CID 118392145

IUPAC1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone
SMILESCCC1(C(C)=O)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20O3/c1-3-11(10(2)13)4-6-12(7-5-11)14-8-9-15-12/h3-9H2,1-2H3
InChIKeyMUJQSOOQRLKNEW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds2

About 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone

1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone (PubChem CID 118392145) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone
PubChem CID118392145
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone
SMILESCCC1(C(C)=O)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20O3/c1-3-11(10(2)13)4-6-12(7-5-11)14-8-9-15-12/h3-9H2,1-2H3
InChIKeyMUJQSOOQRLKNEW-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone (CID 118392145) is 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone is CCC1(C(C)=O)CCC2(CC1)OCCO2.
What is the InChIKey of 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is MUJQSOOQRLKNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-11(10(2)13)4-6-12(7-5-11)14-8-9-15-12/h3-9H2,1-2H3.
What are the key properties of 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone?
1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 212.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 118392145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).