6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one

C11H16O3 — CID 89215806

IUPAC6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one
SMILESC=C1CC2(OC1=O)C(C)COC2CC
InChIInChI=1S/C11H16O3/c1-4-9-11(8(3)6-13-9)5-7(2)10(12)14-11/h8-9H,2,4-6H2,1,3H3
InChIKeyWGYYARTYSLAAGW-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds1

About 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one

6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one (PubChem CID 89215806) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one
PubChem CID89215806
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one
SMILESC=C1CC2(OC1=O)C(C)COC2CC
InChIInChI=1S/C11H16O3/c1-4-9-11(8(3)6-13-9)5-7(2)10(12)14-11/h8-9H,2,4-6H2,1,3H3
InChIKeyWGYYARTYSLAAGW-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one?
The IUPAC name of 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one (CID 89215806) is 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one.
What is the SMILES notation for 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one?
The canonical SMILES for 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one is C=C1CC2(OC1=O)C(C)COC2CC.
What is the InChIKey of 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one?
The InChIKey is WGYYARTYSLAAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-9-11(8(3)6-13-9)5-7(2)10(12)14-11/h8-9H,2,4-6H2,1,3H3.
What are the key properties of 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one?
6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-9-methyl-3-methylidene-1,7-dioxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 89215806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).