3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione

C12H14O4 — CID 59809437

IUPAC3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESC=CC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C12H14O4/c1-2-6-9-10(13)15-12(16-11(9)14)7-4-3-5-8-12/h2,6H,1,3-5,7-8H2
InChIKeyXJWQFDHRULKKSS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.86
Rot. Bonds1

About 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 59809437) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID59809437
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESC=CC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C12H14O4/c1-2-6-9-10(13)15-12(16-11(9)14)7-4-3-5-8-12/h2,6H,1,3-5,7-8H2
InChIKeyXJWQFDHRULKKSS-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 59809437) is 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione is C=CC=C1C(=O)OC2(CCCCC2)OC1=O.
What is the InChIKey of 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is XJWQFDHRULKKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-6-9-10(13)15-12(16-11(9)14)7-4-3-5-8-12/h2,6H,1,3-5,7-8H2.
What are the key properties of 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 222.24 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 59809437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).