ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate

C12H18O3 — CID 102422783

IUPACethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\CC2(CCCC2)CO1
InChIInChI=1S/C12H18O3/c1-2-14-11(13)7-10-8-12(9-15-10)5-3-4-6-12/h7H,2-6,8-9H2,1H3/b10-7+
InChIKeyVNFAQBVTZGIODQ-JXMROGBWSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds2

About ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate

ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate (PubChem CID 102422783) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate
PubChem CID102422783
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\CC2(CCCC2)CO1
InChIInChI=1S/C12H18O3/c1-2-14-11(13)7-10-8-12(9-15-10)5-3-4-6-12/h7H,2-6,8-9H2,1H3/b10-7+
InChIKeyVNFAQBVTZGIODQ-JXMROGBWSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-oxaspiro[4.4]nonan-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate (CID 102422783) is ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate is CCOC(=O)/C=C1\CC2(CCCC2)CO1.
What is the InChIKey of ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate?
The InChIKey is VNFAQBVTZGIODQ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-14-11(13)7-10-8-12(9-15-10)5-3-4-6-12/h7H,2-6,8-9H2,1H3/b10-7+.
What are the key properties of ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate?
ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-oxaspiro[4.4]nonan-3-ylidene)acetate is sourced from PubChem (CID 102422783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).