2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid

C13H19BO6 — CID 174989633

IUPAC2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
SMILESC=C(C)C(=O)OCC(O)CO.OB(O)c1ccccc1
InChIInChI=1S/C7H12O4.C6H7BO2/c1-5(2)7(10)11-4-6(9)3-8;8-7(9)6-4-2-1-3-5-6/h6,8-9H,1,3-4H2,2H3;1-5,8-9H
InChIKeyOYRIRCCSCHXCHG-UHFFFAOYSA-N
MW282.10 g/mol
LogP-1.17
Rot. Bonds5

About 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid

2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid (PubChem CID 174989633) has the molecular formula C13H19BO6 and a molecular weight of 282.10 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
PubChem CID174989633
Molecular FormulaC13H19BO6
Molecular Weight282.10 g/mol
Exact Mass282.13
IUPAC Name2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
SMILESC=C(C)C(=O)OCC(O)CO.OB(O)c1ccccc1
InChIInChI=1S/C7H12O4.C6H7BO2/c1-5(2)7(10)11-4-6(9)3-8;8-7(9)6-4-2-1-3-5-6/h6,8-9H,1,3-4H2,2H3;1-5,8-9H
InChIKeyOYRIRCCSCHXCHG-UHFFFAOYSA-N
XLogP-1.17
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58455685
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
CID 162702390
[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
CID 154273531
[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
CID 53470723
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride
CID 172811755

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid?
The IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid (CID 174989633) is 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid.
What is the SMILES notation for 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid?
The canonical SMILES for 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid is C=C(C)C(=O)OCC(O)CO.OB(O)c1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid?
The InChIKey is OYRIRCCSCHXCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H7BO2/c1-5(2)7(10)11-4-6(9)3-8;8-7(9)6-4-2-1-3-5-6/h6,8-9H,1,3-4H2,2H3;1-5,8-9H.
What are the key properties of 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid?
2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid has a molecular weight of 282.10 g/mol, XLogP of -1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid is sourced from PubChem (CID 174989633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).