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

C12H19BO4 — CID 123147587

IUPACethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate
SMILESCC=C1B(O)OC(CC(=O)OCC)C1=C(C)C
InChIInChI=1S/C12H19BO4/c1-5-9-12(8(3)4)10(17-13(9)15)7-11(14)16-6-2/h5,10,15H,6-7H2,1-4H3
InChIKeyLBJJTLAWBFCPOZ-UHFFFAOYSA-N
MW238.09 g/mol
LogP1.64
Rot. Bonds3

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

ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate (PubChem CID 123147587) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate
PubChem CID123147587
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Nameethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate
SMILESCC=C1B(O)OC(CC(=O)OCC)C1=C(C)C
InChIInChI=1S/C12H19BO4/c1-5-9-12(8(3)4)10(17-13(9)15)7-11(14)16-6-2/h5,10,15H,6-7H2,1-4H3
InChIKeyLBJJTLAWBFCPOZ-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.64
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-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate?
The IUPAC name of ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate (CID 123147587) is ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate is CC=C1B(O)OC(CC(=O)OCC)C1=C(C)C.
What is the InChIKey of ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate?
The InChIKey is LBJJTLAWBFCPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-5-9-12(8(3)4)10(17-13(9)15)7-11(14)16-6-2/h5,10,15H,6-7H2,1-4H3.
What are the key properties of ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate?
ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate has a molecular weight of 238.09 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetate is sourced from PubChem (CID 123147587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).