ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate

C12H20O3 — CID 134970385

IUPACethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
SMILESCCCCC1CCO/C1=C/C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-10-7-8-15-11(10)9-12(13)14-4-2/h9-10H,3-8H2,1-2H3/b11-9+
InChIKeyQGHJNLSXUAXOME-PKNBQFBNSA-N
MW212.29 g/mol
LogP2.66
Rot. Bonds5

About ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate

ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate (PubChem CID 134970385) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
PubChem CID134970385
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
SMILESCCCCC1CCO/C1=C/C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-10-7-8-15-11(10)9-12(13)14-4-2/h9-10H,3-8H2,1-2H3/b11-9+
InChIKeyQGHJNLSXUAXOME-PKNBQFBNSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.66
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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Related Compounds

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methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(E,2R)-2-ethylhex-3-enyl]-5-methyloxolan-2-ylidene]acetate
CID 9994617
methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate (CID 134970385) is ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate is CCCCC1CCO/C1=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate?
The InChIKey is QGHJNLSXUAXOME-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-10-7-8-15-11(10)9-12(13)14-4-2/h9-10H,3-8H2,1-2H3/b11-9+.
What are the key properties of ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate?
ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate has a molecular weight of 212.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate is sourced from PubChem (CID 134970385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).