6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine

C17H23BO3 — CID 23836200

IUPAC6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CCCC
InChIInChI=1S/C17H23BO3/c1-3-4-10-17-16(11-12-18(19)21-17)14(2)13-20-15-8-6-5-7-9-15/h5-9,11,17,19H,2-4,10,12-13H2,1H3
InChIKeyUKGLVIVBTIOCNV-UHFFFAOYSA-N
MW286.18 g/mol
LogP3.62
Rot. Bonds7

About 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine

6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine (PubChem CID 23836200) has the molecular formula C17H23BO3 and a molecular weight of 286.18 g/mol. Its IUPAC name is 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine.

Molecular Properties

Compound Name6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine
PubChem CID23836200
Molecular FormulaC17H23BO3
Molecular Weight286.18 g/mol
Exact Mass286.17
IUPAC Name6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CCCC
InChIInChI=1S/C17H23BO3/c1-3-4-10-17-16(11-12-18(19)21-17)14(2)13-20-15-8-6-5-7-9-15/h5-9,11,17,19H,2-4,10,12-13H2,1H3
InChIKeyUKGLVIVBTIOCNV-UHFFFAOYSA-N
XLogP3.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine?
The IUPAC name of 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine (CID 23836200) is 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine.
What is the SMILES notation for 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine?
The canonical SMILES for 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine is C=C(COc1ccccc1)C1=CCB(O)OC1CCCC.
What is the InChIKey of 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine?
The InChIKey is UKGLVIVBTIOCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO3/c1-3-4-10-17-16(11-12-18(19)21-17)14(2)13-20-15-8-6-5-7-9-15/h5-9,11,17,19H,2-4,10,12-13H2,1H3.
What are the key properties of 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine?
6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine has a molecular weight of 286.18 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinine is sourced from PubChem (CID 23836200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).