(4-decoxyphenoxy)boronic acid

C16H27BO4 — CID 54526800

IUPAC(4-decoxyphenoxy)boronic acid
SMILESCCCCCCCCCCOc1ccc(OB(O)O)cc1
InChIInChI=1S/C16H27BO4/c1-2-3-4-5-6-7-8-9-14-20-15-10-12-16(13-11-15)21-17(18)19/h10-13,18-19H,2-9,14H2,1H3
InChIKeyYTRRBGFSUJADRY-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.55
Rot. Bonds12

About (4-decoxyphenoxy)boronic acid

(4-decoxyphenoxy)boronic acid (PubChem CID 54526800) has the molecular formula C16H27BO4 and a molecular weight of 294.20 g/mol. Its IUPAC name is (4-decoxyphenoxy)boronic acid.

Molecular Properties

Compound Name(4-decoxyphenoxy)boronic acid
PubChem CID54526800
Molecular FormulaC16H27BO4
Molecular Weight294.20 g/mol
Exact Mass294.20
IUPAC Name(4-decoxyphenoxy)boronic acid
SMILESCCCCCCCCCCOc1ccc(OB(O)O)cc1
InChIInChI=1S/C16H27BO4/c1-2-3-4-5-6-7-8-9-14-20-15-10-12-16(13-11-15)21-17(18)19/h10-13,18-19H,2-9,14H2,1H3
InChIKeyYTRRBGFSUJADRY-UHFFFAOYSA-N
XLogP3.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.55
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-pentadecoxyphenoxy)boronic acid
CID 142763909
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-decoxyphenoxy)boronic acid?
The IUPAC name of (4-decoxyphenoxy)boronic acid (CID 54526800) is (4-decoxyphenoxy)boronic acid.
What is the SMILES notation for (4-decoxyphenoxy)boronic acid?
The canonical SMILES for (4-decoxyphenoxy)boronic acid is CCCCCCCCCCOc1ccc(OB(O)O)cc1.
What is the InChIKey of (4-decoxyphenoxy)boronic acid?
The InChIKey is YTRRBGFSUJADRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO4/c1-2-3-4-5-6-7-8-9-14-20-15-10-12-16(13-11-15)21-17(18)19/h10-13,18-19H,2-9,14H2,1H3.
What are the key properties of (4-decoxyphenoxy)boronic acid?
(4-decoxyphenoxy)boronic acid has a molecular weight of 294.20 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenoxy)boronic acid is sourced from PubChem (CID 54526800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).