ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate

C11H16O4 — CID 5387033

IUPACethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCC12OCCO2
InChIInChI=1S/C11H16O4/c1-2-13-10(12)8-9-4-3-5-11(9)14-6-7-15-11/h8H,2-7H2,1H3/b9-8+
InChIKeyCUYXHGWGOWOLEY-CMDGGOBGSA-N
MW212.24 g/mol
LogP1.40
Rot. Bonds2

About ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate

ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate (PubChem CID 5387033) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
PubChem CID5387033
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCC12OCCO2
InChIInChI=1S/C11H16O4/c1-2-13-10(12)8-9-4-3-5-11(9)14-6-7-15-11/h8H,2-7H2,1H3/b9-8+
InChIKeyCUYXHGWGOWOLEY-CMDGGOBGSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate (CID 5387033) is ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate is CCOC(=O)/C=C1\CCCC12OCCO2.
What is the InChIKey of ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate?
The InChIKey is CUYXHGWGOWOLEY-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-13-10(12)8-9-4-3-5-11(9)14-6-7-15-11/h8H,2-7H2,1H3/b9-8+.
What are the key properties of ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate?
ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate has a molecular weight of 212.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate is sourced from PubChem (CID 5387033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).