4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione

C11H14O4 — CID 45094968

IUPAC4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
SMILESCCC1OC(C)(C)OC12C(=O)C=CC2=O
InChIInChI=1S/C11H14O4/c1-4-9-11(15-10(2,3)14-9)7(12)5-6-8(11)13/h5-6,9H,4H2,1-3H3
InChIKeyMAHFKWPLOHKKNI-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.99
Rot. Bonds1

About 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione

4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione (PubChem CID 45094968) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
PubChem CID45094968
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
SMILESCCC1OC(C)(C)OC12C(=O)C=CC2=O
InChIInChI=1S/C11H14O4/c1-4-9-11(15-10(2,3)14-9)7(12)5-6-8(11)13/h5-6,9H,4H2,1-3H3
InChIKeyMAHFKWPLOHKKNI-UHFFFAOYSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
The IUPAC name of 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione (CID 45094968) is 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
The canonical SMILES for 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione is CCC1OC(C)(C)OC12C(=O)C=CC2=O.
What is the InChIKey of 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
The InChIKey is MAHFKWPLOHKKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-9-11(15-10(2,3)14-9)7(12)5-6-8(11)13/h5-6,9H,4H2,1-3H3.
What are the key properties of 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione has a molecular weight of 210.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione is sourced from PubChem (CID 45094968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).