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

C10H12O4 — CID 21058291

IUPAC3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C10H12O4/c1-7-8(11)13-10(14-9(7)12)5-3-2-4-6-10/h1-6H2
InChIKeyKCYJHAMSDGRXOF-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.30
Rot. Bonds

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

3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 21058291) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID21058291
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C10H12O4/c1-7-8(11)13-10(14-9(7)12)5-3-2-4-6-10/h1-6H2
InChIKeyKCYJHAMSDGRXOF-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.30
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-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 21058291) is 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione is C=C1C(=O)OC2(CCCCC2)OC1=O.
What is the InChIKey of 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is KCYJHAMSDGRXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7-8(11)13-10(14-9(7)12)5-3-2-4-6-10/h1-6H2.
What are the key properties of 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 196.20 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 21058291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).