(2-dodecanoyloxy-3-hydroxypropoxy)boronic acid

C15H31BO6 — CID 54478442

IUPAC(2-dodecanoyloxy-3-hydroxypropoxy)boronic acid
SMILESCCCCCCCCCCCC(=O)OC(CO)COB(O)O
InChIInChI=1S/C15H31BO6/c1-2-3-4-5-6-7-8-9-10-11-15(18)22-14(12-17)13-21-16(19)20/h14,17,19-20H,2-13H2,1H3
InChIKeyXNGQHHFLWFJKAY-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.80
Rot. Bonds15

About (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid

(2-dodecanoyloxy-3-hydroxypropoxy)boronic acid (PubChem CID 54478442) has the molecular formula C15H31BO6 and a molecular weight of 318.22 g/mol. Its IUPAC name is (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid.

Molecular Properties

Compound Name(2-dodecanoyloxy-3-hydroxypropoxy)boronic acid
PubChem CID54478442
Molecular FormulaC15H31BO6
Molecular Weight318.22 g/mol
Exact Mass318.22
IUPAC Name(2-dodecanoyloxy-3-hydroxypropoxy)boronic acid
SMILESCCCCCCCCCCCC(=O)OC(CO)COB(O)O
InChIInChI=1S/C15H31BO6/c1-2-3-4-5-6-7-8-9-10-11-15(18)22-14(12-17)13-21-16(19)20/h14,17,19-20H,2-13H2,1H3
InChIKeyXNGQHHFLWFJKAY-UHFFFAOYSA-N
XLogP1.80
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365

Frequently Asked Questions

What is the IUPAC name of (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid?
The IUPAC name of (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid (CID 54478442) is (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid.
What is the SMILES notation for (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid?
The canonical SMILES for (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid is CCCCCCCCCCCC(=O)OC(CO)COB(O)O.
What is the InChIKey of (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid?
The InChIKey is XNGQHHFLWFJKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31BO6/c1-2-3-4-5-6-7-8-9-10-11-15(18)22-14(12-17)13-21-16(19)20/h14,17,19-20H,2-13H2,1H3.
What are the key properties of (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid?
(2-dodecanoyloxy-3-hydroxypropoxy)boronic acid has a molecular weight of 318.22 g/mol, XLogP of 1.80, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecanoyloxy-3-hydroxypropoxy)boronic acid is sourced from PubChem (CID 54478442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).