3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one

C12H20O2 — CID 22982278

IUPAC3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one
SMILESCCC1(C)C(=O)OC2(CCCC2)C1C
InChIInChI=1S/C12H20O2/c1-4-11(3)9(2)12(14-10(11)13)7-5-6-8-12/h9H,4-8H2,1-3H3
InChIKeyIOORNRSQXJRFPA-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds1

About 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one

3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one (PubChem CID 22982278) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one
PubChem CID22982278
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one
SMILESCCC1(C)C(=O)OC2(CCCC2)C1C
InChIInChI=1S/C12H20O2/c1-4-11(3)9(2)12(14-10(11)13)7-5-6-8-12/h9H,4-8H2,1-3H3
InChIKeyIOORNRSQXJRFPA-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one (CID 22982278) is 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one is CCC1(C)C(=O)OC2(CCCC2)C1C.
What is the InChIKey of 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is IOORNRSQXJRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-11(3)9(2)12(14-10(11)13)7-5-6-8-12/h9H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one?
3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 22982278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).