8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one

C10H16O3 — CID 101352171

IUPAC8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one
SMILES[2H]C1(C)CCC2(CCC1=O)OCCO2
InChIInChI=1S/C10H16O3/c1-8-2-4-10(5-3-9(8)11)12-6-7-13-10/h8H,2-7H2,1H3/i8D
InChIKeyVRXGHEAFTKTSHF-BNEYPBHNSA-N
MW185.24 g/mol
LogP1.51
Rot. Bonds

About 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one

8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one (PubChem CID 101352171) has the molecular formula C10H16O3 and a molecular weight of 185.24 g/mol. Its IUPAC name is 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one.

Molecular Properties

Compound Name8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one
PubChem CID101352171
Molecular FormulaC10H16O3
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one
SMILES[2H]C1(C)CCC2(CCC1=O)OCCO2
InChIInChI=1S/C10H16O3/c1-8-2-4-10(5-3-9(8)11)12-6-7-13-10/h8H,2-7H2,1H3/i8D
InChIKeyVRXGHEAFTKTSHF-BNEYPBHNSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one?
The IUPAC name of 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one (CID 101352171) is 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one.
What is the SMILES notation for 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one?
The canonical SMILES for 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one is [2H]C1(C)CCC2(CCC1=O)OCCO2.
What is the InChIKey of 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one?
The InChIKey is VRXGHEAFTKTSHF-BNEYPBHNSA-N. The full InChI is InChI=1S/C10H16O3/c1-8-2-4-10(5-3-9(8)11)12-6-7-13-10/h8H,2-7H2,1H3/i8D.
What are the key properties of 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one?
8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one has a molecular weight of 185.24 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-8-methyl-1,4-dioxaspiro[4.6]undecan-9-one is sourced from PubChem (CID 101352171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).