pentyl diphenyl borate

C17H21BO3 — CID 67256400

IUPACpentyl diphenyl borate
SMILESCCCCCOB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H21BO3/c1-2-3-10-15-19-18(20-16-11-6-4-7-12-16)21-17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3
InChIKeyNSCKJVDDGQOITO-UHFFFAOYSA-N
MW284.16 g/mol
LogP4.34
Rot. Bonds9

About pentyl diphenyl borate

pentyl diphenyl borate (PubChem CID 67256400) has the molecular formula C17H21BO3 and a molecular weight of 284.16 g/mol. Its IUPAC name is pentyl diphenyl borate.

Molecular Properties

Compound Namepentyl diphenyl borate
PubChem CID67256400
Molecular FormulaC17H21BO3
Molecular Weight284.16 g/mol
Exact Mass284.16
IUPAC Namepentyl diphenyl borate
SMILESCCCCCOB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H21BO3/c1-2-3-10-15-19-18(20-16-11-6-4-7-12-16)21-17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3
InChIKeyNSCKJVDDGQOITO-UHFFFAOYSA-N
XLogP4.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 54.34
H-Bond Donors ≤ 50
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

pentoxybenzene;undecane
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ethene;nonoxybenzene;sulfane
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dodecoxybenzene;ethene;hydrate
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hexatriacontoxymethoxybenzene
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2-pentoxyethoxybenzene
CID 54431229
nonoxymethoxybenzene
CID 151123684
CID 70442081
CID 70442081
2-dodecoxyethoxybenzene
CID 67831231
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
penta-1,4-diene;pentoxybenzene
CID 174999180

Frequently Asked Questions

What is the IUPAC name of pentyl diphenyl borate?
The IUPAC name of pentyl diphenyl borate (CID 67256400) is pentyl diphenyl borate.
What is the SMILES notation for pentyl diphenyl borate?
The canonical SMILES for pentyl diphenyl borate is CCCCCOB(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of pentyl diphenyl borate?
The InChIKey is NSCKJVDDGQOITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO3/c1-2-3-10-15-19-18(20-16-11-6-4-7-12-16)21-17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3.
What are the key properties of pentyl diphenyl borate?
pentyl diphenyl borate has a molecular weight of 284.16 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl diphenyl borate is sourced from PubChem (CID 67256400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).