ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione

C15H18O3 — CID 143921427

IUPACethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione
SMILESCC.O=C1OC(=O)C2(CCCC2)c2ccccc21
InChIInChI=1S/C13H12O3.C2H6/c14-11-9-5-1-2-6-10(9)13(12(15)16-11)7-3-4-8-13;1-2/h1-2,5-6H,3-4,7-8H2;1-2H3
InChIKeyOBFOLHWFNYKPJS-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.22
Rot. Bonds

About ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione

ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione (PubChem CID 143921427) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione.

Molecular Properties

Compound Nameethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione
PubChem CID143921427
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione
SMILESCC.O=C1OC(=O)C2(CCCC2)c2ccccc21
InChIInChI=1S/C13H12O3.C2H6/c14-11-9-5-1-2-6-10(9)13(12(15)16-11)7-3-4-8-13;1-2/h1-2,5-6H,3-4,7-8H2;1-2H3
InChIKeyOBFOLHWFNYKPJS-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione?
The IUPAC name of ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione (CID 143921427) is ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione.
What is the SMILES notation for ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione?
The canonical SMILES for ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione is CC.O=C1OC(=O)C2(CCCC2)c2ccccc21.
What is the InChIKey of ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione?
The InChIKey is OBFOLHWFNYKPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3.C2H6/c14-11-9-5-1-2-6-10(9)13(12(15)16-11)7-3-4-8-13;1-2/h1-2,5-6H,3-4,7-8H2;1-2H3.
What are the key properties of ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione?
ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione has a molecular weight of 246.31 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;spiro[cyclopentane-1,4'-isochromene]-1',3'-dione is sourced from PubChem (CID 143921427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).