2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone

C13H18N2O3 — CID 82895557

IUPAC2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H18N2O3/c1-15-9-14-7-11(15)12(16)10-2-4-18-13(6-10)3-5-17-8-13/h7,9-10H,2-6,8H2,1H3
InChIKeyFESOAMJJLVXTEF-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.19
Rot. Bonds2

About 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone

2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone (PubChem CID 82895557) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone
PubChem CID82895557
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H18N2O3/c1-15-9-14-7-11(15)12(16)10-2-4-18-13(6-10)3-5-17-8-13/h7,9-10H,2-6,8H2,1H3
InChIKeyFESOAMJJLVXTEF-UHFFFAOYSA-N
XLogP1.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone?
The IUPAC name of 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone (CID 82895557) is 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)C1CCOC2(CCOC2)C1.
What is the InChIKey of 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone?
The InChIKey is FESOAMJJLVXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15-9-14-7-11(15)12(16)10-2-4-18-13(6-10)3-5-17-8-13/h7,9-10H,2-6,8H2,1H3.
What are the key properties of 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone?
2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxaspiro[4.5]decan-9-yl-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 82895557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).