4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid

C20H31BO4 — CID 14549142

IUPAC4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
SMILESCCCCCCCCCCC1COB(c2ccc(C(=O)O)cc2)OC1
InChIInChI=1S/C20H31BO4/c1-2-3-4-5-6-7-8-9-10-17-15-24-21(25-16-17)19-13-11-18(12-14-19)20(22)23/h11-14,17H,2-10,15-16H2,1H3,(H,22,23)
InChIKeyCOYYOOZVOWRLFQ-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.27
Rot. Bonds11

About 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid

4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid (PubChem CID 14549142) has the molecular formula C20H31BO4 and a molecular weight of 346.28 g/mol. Its IUPAC name is 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
PubChem CID14549142
Molecular FormulaC20H31BO4
Molecular Weight346.28 g/mol
Exact Mass346.23
IUPAC Name4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
SMILESCCCCCCCCCCC1COB(c2ccc(C(=O)O)cc2)OC1
InChIInChI=1S/C20H31BO4/c1-2-3-4-5-6-7-8-9-10-17-15-24-21(25-16-17)19-13-11-18(12-14-19)20(22)23/h11-14,17H,2-10,15-16H2,1H3,(H,22,23)
InChIKeyCOYYOOZVOWRLFQ-UHFFFAOYSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 67872069
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 139617290
5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
CID 139617364
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14903224
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
hexadecane;4-hydroxybenzoic acid
CID 66671223

Frequently Asked Questions

What is the IUPAC name of 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
The IUPAC name of 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid (CID 14549142) is 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
The canonical SMILES for 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid is CCCCCCCCCCC1COB(c2ccc(C(=O)O)cc2)OC1.
What is the InChIKey of 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
The InChIKey is COYYOOZVOWRLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO4/c1-2-3-4-5-6-7-8-9-10-17-15-24-21(25-16-17)19-13-11-18(12-14-19)20(22)23/h11-14,17H,2-10,15-16H2,1H3,(H,22,23).
What are the key properties of 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid has a molecular weight of 346.28 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid is sourced from PubChem (CID 14549142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).