dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate

C20H18O5 — CID 102191218

IUPACdimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)c1ccccc12
InChIInChI=1S/C20H18O5/c1-4-13-11-20(17(22)24-2,18(23)25-3)12-19(13)10-9-16(21)14-7-5-6-8-15(14)19/h5-10H,1,11-12H2,2-3H3
InChIKeyWFAQXXLCJRUFFE-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.51
Rot. Bonds2

About dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate

dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate (PubChem CID 102191218) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate
PubChem CID102191218
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namedimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate
SMILESC=C=C1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)c1ccccc12
InChIInChI=1S/C20H18O5/c1-4-13-11-20(17(22)24-2,18(23)25-3)12-19(13)10-9-16(21)14-7-5-6-8-15(14)19/h5-10H,1,11-12H2,2-3H3
InChIKeyWFAQXXLCJRUFFE-UHFFFAOYSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate (CID 102191218) is dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate is C=C=C1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)c1ccccc12.
What is the InChIKey of dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate?
The InChIKey is WFAQXXLCJRUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-4-13-11-20(17(22)24-2,18(23)25-3)12-19(13)10-9-16(21)14-7-5-6-8-15(14)19/h5-10H,1,11-12H2,2-3H3.
What are the key properties of dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate?
dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethenylidene-4'-oxospiro[cyclopentane-3,1'-naphthalene]-1,1-dicarboxylate is sourced from PubChem (CID 102191218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).