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

C10H12O3 — CID 102586947

IUPAC3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
SMILESCCC1OC(=O)C2(CC=CC2)C1=O
InChIInChI=1S/C10H12O3/c1-2-7-8(11)10(9(12)13-7)5-3-4-6-10/h3-4,7H,2,5-6H2,1H3
InChIKeyCIMLYLSWYOHRNG-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds1

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

3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione (PubChem CID 102586947) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione.

Molecular Properties

Compound Name3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
PubChem CID102586947
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
SMILESCCC1OC(=O)C2(CC=CC2)C1=O
InChIInChI=1S/C10H12O3/c1-2-7-8(11)10(9(12)13-7)5-3-4-6-10/h3-4,7H,2,5-6H2,1H3
InChIKeyCIMLYLSWYOHRNG-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.23
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'}

Analyze 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
2-Oxaspiro[4.4]non-7-ene-1,4-dione
CID 71406792
3-[(2Z)-2,3-dimethylpenta-2,4-dienyl]-3-prop-2-enyloxolane-2,4-dione
CID 134856786
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
8-Methyl-9-methylidene-2-oxaspiro[4.4]non-7-ene-1,4-dione
CID 134853203
ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 134969448
Cyclopentanecarboxylic acid, 1-(2-butenyl)-2-oxo-, ethyl ester, (Z)-
CID 5466540
ethyl 1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 5466570
3-(4-Cyclopent-3-en-1-yl-3-oxobutyl)-3-methyloxolane-2,4-dione
CID 11368700
5-Butyl-3,3-bis(prop-2-enyl)oxolane-2,4-dione
CID 86054332
3-(2-Methylprop-2-enyl)-3-prop-2-enyloxolane-2,4-dione
CID 86054335
3-Butyl-2-oxaspiro[4.4]non-7-ene-1,4-dione
CID 86054340

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
The IUPAC name of 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione (CID 102586947) is 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione.
What is the SMILES notation for 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
The canonical SMILES for 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione is CCC1OC(=O)C2(CC=CC2)C1=O.
What is the InChIKey of 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
The InChIKey is CIMLYLSWYOHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-7-8(11)10(9(12)13-7)5-3-4-6-10/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione?
3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-oxaspiro[4.4]non-7-ene-1,4-dione is sourced from PubChem (CID 102586947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).