3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione

C12H16O4 — CID 14906879

IUPAC3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCC(C)=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-8(2)9-10(13)15-12(16-11(9)14)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyOYFGUIHODWOEMK-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.08
Rot. Bonds

About 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 14906879) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID14906879
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCC(C)=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-8(2)9-10(13)15-12(16-11(9)14)6-4-3-5-7-12/h3-7H2,1-2H3
InChIKeyOYFGUIHODWOEMK-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 14906879) is 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione is CC(C)=C1C(=O)OC2(CCCCC2)OC1=O.
What is the InChIKey of 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is OYFGUIHODWOEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)9-10(13)15-12(16-11(9)14)6-4-3-5-7-12/h3-7H2,1-2H3.
What are the key properties of 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 224.26 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 14906879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).