1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone

C12H16N2O3 — CID 66900433

IUPAC1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone
SMILESO=C(C1CCC2(CC1)OCCO2)n1ccnc1
InChIInChI=1S/C12H16N2O3/c15-11(14-6-5-13-9-14)10-1-3-12(4-2-10)16-7-8-17-12/h5-6,9-10H,1-4,7-8H2
InChIKeyYJPGGVHBDHEVIX-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.46
Rot. Bonds1

About 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone

1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone (PubChem CID 66900433) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone
PubChem CID66900433
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone
SMILESO=C(C1CCC2(CC1)OCCO2)n1ccnc1
InChIInChI=1S/C12H16N2O3/c15-11(14-6-5-13-9-14)10-1-3-12(4-2-10)16-7-8-17-12/h5-6,9-10H,1-4,7-8H2
InChIKeyYJPGGVHBDHEVIX-UHFFFAOYSA-N
XLogP1.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone (CID 66900433) is 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone is O=C(C1CCC2(CC1)OCCO2)n1ccnc1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone?
The InChIKey is YJPGGVHBDHEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-11(14-6-5-13-9-14)10-1-3-12(4-2-10)16-7-8-17-12/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone?
1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone has a molecular weight of 236.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone is sourced from PubChem (CID 66900433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).