3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione

C12H16O3 — CID 86054340

IUPAC3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
SMILESCCCCC1OC(=O)C2(CC=CC2)C1=O
InChIInChI=1S/C12H16O3/c1-2-3-6-9-10(13)12(11(14)15-9)7-4-5-8-12/h4-5,9H,2-3,6-8H2,1H3
InChIKeyMBFXAOMBUWTDPB-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds3

About 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione

3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione (PubChem CID 86054340) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione.

Molecular Properties

Compound Name3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
PubChem CID86054340
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
SMILESCCCCC1OC(=O)C2(CC=CC2)C1=O
InChIInChI=1S/C12H16O3/c1-2-3-6-9-10(13)12(11(14)15-9)7-4-5-8-12/h4-5,9H,2-3,6-8H2,1H3
InChIKeyMBFXAOMBUWTDPB-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
The IUPAC name of 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione (CID 86054340) is 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione.
What is the SMILES notation for 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
The canonical SMILES for 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione is CCCCC1OC(=O)C2(CC=CC2)C1=O.
What is the InChIKey of 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
The InChIKey is MBFXAOMBUWTDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-6-9-10(13)12(11(14)15-9)7-4-5-8-12/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione is sourced from PubChem (CID 86054340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).