(4-pentadecoxyphenoxy)boronic acid

C21H37BO4 — CID 142763909

IUPAC(4-pentadecoxyphenoxy)boronic acid
SMILESCCCCCCCCCCCCCCCOc1ccc(OB(O)O)cc1
InChIInChI=1S/C21H37BO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-20-15-17-21(18-16-20)26-22(23)24/h15-18,23-24H,2-14,19H2,1H3
InChIKeyMPNMIWFVADVCNK-UHFFFAOYSA-N
MW364.34 g/mol
LogP5.50
Rot. Bonds17

About (4-pentadecoxyphenoxy)boronic acid

(4-pentadecoxyphenoxy)boronic acid (PubChem CID 142763909) has the molecular formula C21H37BO4 and a molecular weight of 364.34 g/mol. Its IUPAC name is (4-pentadecoxyphenoxy)boronic acid.

Molecular Properties

Compound Name(4-pentadecoxyphenoxy)boronic acid
PubChem CID142763909
Molecular FormulaC21H37BO4
Molecular Weight364.34 g/mol
Exact Mass364.28
IUPAC Name(4-pentadecoxyphenoxy)boronic acid
SMILESCCCCCCCCCCCCCCCOc1ccc(OB(O)O)cc1
InChIInChI=1S/C21H37BO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-20-15-17-21(18-16-20)26-22(23)24/h15-18,23-24H,2-14,19H2,1H3
InChIKeyMPNMIWFVADVCNK-UHFFFAOYSA-N
XLogP5.50
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.34
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-decoxyphenoxy)boronic acid
CID 54526800
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
4-octadecoxyphenol
CID 22179059
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1-methoxy-4-tetradecoxybenzene
CID 91712423
bis(4-docosoxyphenyl)-dihydroxysilane
CID 69138050
5-(4-propoxyphenoxy)pentan-1-ol
CID 62227500
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720

Frequently Asked Questions

What is the IUPAC name of (4-pentadecoxyphenoxy)boronic acid?
The IUPAC name of (4-pentadecoxyphenoxy)boronic acid (CID 142763909) is (4-pentadecoxyphenoxy)boronic acid.
What is the SMILES notation for (4-pentadecoxyphenoxy)boronic acid?
The canonical SMILES for (4-pentadecoxyphenoxy)boronic acid is CCCCCCCCCCCCCCCOc1ccc(OB(O)O)cc1.
What is the InChIKey of (4-pentadecoxyphenoxy)boronic acid?
The InChIKey is MPNMIWFVADVCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-20-15-17-21(18-16-20)26-22(23)24/h15-18,23-24H,2-14,19H2,1H3.
What are the key properties of (4-pentadecoxyphenoxy)boronic acid?
(4-pentadecoxyphenoxy)boronic acid has a molecular weight of 364.34 g/mol, XLogP of 5.50, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentadecoxyphenoxy)boronic acid is sourced from PubChem (CID 142763909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).