3-methyl-1,4-dioxaspiro[4.5]decan-8-one

C9H14O3 — CID 23170968

IUPAC3-methyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESCC1COC2(CCC(=O)CC2)O1
InChIInChI=1S/C9H14O3/c1-7-6-11-9(12-7)4-2-8(10)3-5-9/h7H,2-6H2,1H3
InChIKeyQCKDCQJYROUPGG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds

About 3-methyl-1,4-dioxaspiro[4.5]decan-8-one

3-methyl-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 23170968) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-methyl-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name3-methyl-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID23170968
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-methyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESCC1COC2(CCC(=O)CC2)O1
InChIInChI=1S/C9H14O3/c1-7-6-11-9(12-7)4-2-8(10)3-5-9/h7H,2-6H2,1H3
InChIKeyQCKDCQJYROUPGG-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 3-methyl-1,4-dioxaspiro[4.5]decan-8-one (CID 23170968) is 3-methyl-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 3-methyl-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 3-methyl-1,4-dioxaspiro[4.5]decan-8-one is CC1COC2(CCC(=O)CC2)O1.
What is the InChIKey of 3-methyl-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is QCKDCQJYROUPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7-6-11-9(12-7)4-2-8(10)3-5-9/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-1,4-dioxaspiro[4.5]decan-8-one?
3-methyl-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 23170968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).