3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione

C12H16O4 — CID 129095929

IUPAC3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione
SMILESC=C1C(=O)OC2(CCCCCCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-9-10(13)15-12(16-11(9)14)7-5-3-2-4-6-8-12/h1-8H2
InChIKeyDCNGOSUJANBHFP-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.08
Rot. Bonds

About 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione

3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione (PubChem CID 129095929) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione.

Molecular Properties

Compound Name3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione
PubChem CID129095929
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione
SMILESC=C1C(=O)OC2(CCCCCCC2)OC1=O
InChIInChI=1S/C12H16O4/c1-9-10(13)15-12(16-11(9)14)7-5-3-2-4-6-8-12/h1-8H2
InChIKeyDCNGOSUJANBHFP-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': '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[5.7]tridecane-2,4-dione?
The IUPAC name of 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione (CID 129095929) is 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione.
What is the SMILES notation for 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione?
The canonical SMILES for 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione is C=C1C(=O)OC2(CCCCCCC2)OC1=O.
What is the InChIKey of 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione?
The InChIKey is DCNGOSUJANBHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9-10(13)15-12(16-11(9)14)7-5-3-2-4-6-8-12/h1-8H2.
What are the key properties of 3-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione?
3-methylidene-1,5-dioxaspiro[5.7]tridecane-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-methylidene-1,5-dioxaspiro[5.7]tridecane-2,4-dione is sourced from PubChem (CID 129095929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).