7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione

C20H16O4 — CID 155101125

IUPAC7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione
SMILESO=C1OC2(CCC2)OC(=O)C1=CC=Cc1cccc2ccccc12
InChIInChI=1S/C20H16O4/c21-18-17(19(22)24-20(23-18)12-5-13-20)11-4-9-15-8-3-7-14-6-1-2-10-16(14)15/h1-4,6-11H,5,12-13H2
InChIKeyKBOFITZEVUIIGA-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.76
Rot. Bonds2

About 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione

7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione (PubChem CID 155101125) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione
PubChem CID155101125
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione
SMILESO=C1OC2(CCC2)OC(=O)C1=CC=Cc1cccc2ccccc12
InChIInChI=1S/C20H16O4/c21-18-17(19(22)24-20(23-18)12-5-13-20)11-4-9-15-8-3-7-14-6-1-2-10-16(14)15/h1-4,6-11H,5,12-13H2
InChIKeyKBOFITZEVUIIGA-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.76
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 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione (CID 155101125) is 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione.
What is the SMILES notation for 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione is O=C1OC2(CCC2)OC(=O)C1=CC=Cc1cccc2ccccc12.
What is the InChIKey of 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione?
The InChIKey is KBOFITZEVUIIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c21-18-17(19(22)24-20(23-18)12-5-13-20)11-4-9-15-8-3-7-14-6-1-2-10-16(14)15/h1-4,6-11H,5,12-13H2.
What are the key properties of 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione?
7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione has a molecular weight of 320.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-naphthalen-1-ylprop-2-enylidene)-5,9-dioxaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 155101125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).