(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate

C15H19BO4 — CID 153107264

IUPAC(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CC)COB(c2ccccc2)OC1
InChIInChI=1S/C15H19BO4/c1-3-14(17)18-10-15(4-2)11-19-16(20-12-15)13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3
InChIKeyVSFQEOKMZQTBPY-UHFFFAOYSA-N
MW274.13 g/mol
LogP1.55
Rot. Bonds5

About (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate

(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate (PubChem CID 153107264) has the molecular formula C15H19BO4 and a molecular weight of 274.13 g/mol. Its IUPAC name is (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate
PubChem CID153107264
Molecular FormulaC15H19BO4
Molecular Weight274.13 g/mol
Exact Mass274.14
IUPAC Name(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CC)COB(c2ccccc2)OC1
InChIInChI=1S/C15H19BO4/c1-3-14(17)18-10-15(4-2)11-19-16(20-12-15)13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3
InChIKeyVSFQEOKMZQTBPY-UHFFFAOYSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate
CID 25172089
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
[2-phenyl-3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 154021206
(3-butyloxetan-3-yl)methyl prop-2-enoate
CID 23067252
2-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]ethyl prop-2-enoate
CID 139951419
(4-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl prop-2-enoate
CID 11252619
(E)-4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobut-2-enoic acid
CID 20682759
2-[4-[2-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]acetyl]oxyphenoxy]ethyl prop-2-enoate
CID 58922054
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
(ethyl-methyl-phenylsilyl)methyl prop-2-enoate
CID 141219391
butyl prop-2-enoate;1,2-xylene
CID 70409011

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate?
The IUPAC name of (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate (CID 153107264) is (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate.
What is the SMILES notation for (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate?
The canonical SMILES for (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate is C=CC(=O)OCC1(CC)COB(c2ccccc2)OC1.
What is the InChIKey of (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate?
The InChIKey is VSFQEOKMZQTBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO4/c1-3-14(17)18-10-15(4-2)11-19-16(20-12-15)13-8-6-5-7-9-13/h3,5-9H,1,4,10-12H2,2H3.
What are the key properties of (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate?
(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate has a molecular weight of 274.13 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate is sourced from PubChem (CID 153107264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).