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

C12H16O4 — CID 101198784

IUPAC2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
SMILESCC(C)C1OC(C)(C)OC12C(=O)C=CC2=O
InChIInChI=1S/C12H16O4/c1-7(2)10-12(16-11(3,4)15-10)8(13)5-6-9(12)14/h5-7,10H,1-4H3
InChIKeyJQZAIQGIAXNIQP-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.24
Rot. Bonds1

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

2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione (PubChem CID 101198784) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione.

Molecular Properties

Compound Name2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
PubChem CID101198784
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
SMILESCC(C)C1OC(C)(C)OC12C(=O)C=CC2=O
InChIInChI=1S/C12H16O4/c1-7(2)10-12(16-11(3,4)15-10)8(13)5-6-9(12)14/h5-7,10H,1-4H3
InChIKeyJQZAIQGIAXNIQP-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.24
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 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
The IUPAC name of 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione (CID 101198784) is 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione.
What is the SMILES notation for 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
The canonical SMILES for 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione is CC(C)C1OC(C)(C)OC12C(=O)C=CC2=O.
What is the InChIKey of 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
The InChIKey is JQZAIQGIAXNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(2)10-12(16-11(3,4)15-10)8(13)5-6-9(12)14/h5-7,10H,1-4H3.
What are the key properties of 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione?
2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione has a molecular weight of 224.26 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione is sourced from PubChem (CID 101198784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).