4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one

C12H14O3 — CID 118186644

IUPAC4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one
SMILESC=C1C(=O)CC=C2C1CCC21OCCO1
InChIInChI=1S/C12H14O3/c1-8-9-4-5-12(14-6-7-15-12)10(9)2-3-11(8)13/h2,9H,1,3-7H2
InChIKeyXZEORNNDMWIBJX-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.59
Rot. Bonds

About 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one

4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one (PubChem CID 118186644) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one.

Molecular Properties

Compound Name4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one
PubChem CID118186644
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one
SMILESC=C1C(=O)CC=C2C1CCC21OCCO1
InChIInChI=1S/C12H14O3/c1-8-9-4-5-12(14-6-7-15-12)10(9)2-3-11(8)13/h2,9H,1,3-7H2
InChIKeyXZEORNNDMWIBJX-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one?
The IUPAC name of 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one (CID 118186644) is 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one.
What is the SMILES notation for 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one?
The canonical SMILES for 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one is C=C1C(=O)CC=C2C1CCC21OCCO1.
What is the InChIKey of 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one?
The InChIKey is XZEORNNDMWIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-9-4-5-12(14-6-7-15-12)10(9)2-3-11(8)13/h2,9H,1,3-7H2.
What are the key properties of 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one?
4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one has a molecular weight of 206.24 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methylidenespiro[1,3-dioxolane-2,1'-2,3,3a,6-tetrahydroindene]-5'-one is sourced from PubChem (CID 118186644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).