1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone

C14H20N2O3 — CID 82895295

IUPAC1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H20N2O3/c1-16-10-15-9-12(16)13(17)11-2-5-19-14(8-11)3-6-18-7-4-14/h9-11H,2-8H2,1H3
InChIKeyGFUJSTDVVDKBRT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.58
Rot. Bonds2

About 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone

1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone (PubChem CID 82895295) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone
PubChem CID82895295
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H20N2O3/c1-16-10-15-9-12(16)13(17)11-2-5-19-14(8-11)3-6-18-7-4-14/h9-11H,2-8H2,1H3
InChIKeyGFUJSTDVVDKBRT-UHFFFAOYSA-N
XLogP1.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone?
The IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone (CID 82895295) is 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone?
The InChIKey is GFUJSTDVVDKBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16-10-15-9-12(16)13(17)11-2-5-19-14(8-11)3-6-18-7-4-14/h9-11H,2-8H2,1H3.
What are the key properties of 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone?
1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone has a molecular weight of 264.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecan-4-yl-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 82895295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).