ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate

C10H15BO4 — CID 123317001

IUPACethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate
SMILESC=C1B(O)OC(CC(=O)OCC)C1=CC
InChIInChI=1S/C10H15BO4/c1-4-8-7(3)11(13)15-9(8)6-10(12)14-5-2/h4,9,13H,3,5-6H2,1-2H3
InChIKeyOUKOPDYROGOCGL-UHFFFAOYSA-N
MW210.04 g/mol
LogP0.86
Rot. Bonds3

About ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate

ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate (PubChem CID 123317001) has the molecular formula C10H15BO4 and a molecular weight of 210.04 g/mol. Its IUPAC name is ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate
PubChem CID123317001
Molecular FormulaC10H15BO4
Molecular Weight210.04 g/mol
Exact Mass210.11
IUPAC Nameethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate
SMILESC=C1B(O)OC(CC(=O)OCC)C1=CC
InChIInChI=1S/C10H15BO4/c1-4-8-7(3)11(13)15-9(8)6-10(12)14-5-2/h4,9,13H,3,5-6H2,1-2H3
InChIKeyOUKOPDYROGOCGL-UHFFFAOYSA-N
XLogP0.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate?
The IUPAC name of ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate (CID 123317001) is ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate.
What is the SMILES notation for ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate?
The canonical SMILES for ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate is C=C1B(O)OC(CC(=O)OCC)C1=CC.
What is the InChIKey of ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate?
The InChIKey is OUKOPDYROGOCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO4/c1-4-8-7(3)11(13)15-9(8)6-10(12)14-5-2/h4,9,13H,3,5-6H2,1-2H3.
What are the key properties of ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate?
ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate has a molecular weight of 210.04 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylidene-2-hydroxy-3-methylideneoxaborolan-5-yl)acetate is sourced from PubChem (CID 123317001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).