trioctyl borate

C24H51BO3 — CID 17176

IUPACtrioctyl borate
SMILESCCCCCCCCOB(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51BO3/c1-4-7-10-13-16-19-22-26-25(27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyDTBRTYHFHGNZFX-UHFFFAOYSA-N
MW398.48 g/mol
LogP8.10
Rot. Bonds24

About trioctyl borate

trioctyl borate (PubChem CID 17176) has the molecular formula C24H51BO3 and a molecular weight of 398.48 g/mol. Its IUPAC name is trioctyl borate.

Molecular Properties

Compound Nametrioctyl borate
PubChem CID17176
Molecular FormulaC24H51BO3
Molecular Weight398.48 g/mol
Exact Mass398.39
IUPAC Nametrioctyl borate
SMILESCCCCCCCCOB(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H51BO3/c1-4-7-10-13-16-19-22-26-25(27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyDTBRTYHFHGNZFX-UHFFFAOYSA-N
XLogP8.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 58.10
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

Trihexyl borate
CID 21423
Tristearyl borate
CID 21425
Boric acid (H3BO3) O,O,O-tridodecyl ester
CID 17178
Lauryl peroxide
CID 76169
Dioctyl peroxide
CID 29430
2-Octanol, triester with boric acid (H3BO3)
CID 32712
Trihexadecyl Borate
CID 292409
Decyl borate
CID 88422
1-Methoxyhexadecane
CID 542228
1-Methoxyoctadecane
CID 14026379
Nonyl boric acid
CID 52976
Octadecane-1-peroxol
CID 15935218

Frequently Asked Questions

What is the IUPAC name of trioctyl borate?
The IUPAC name of trioctyl borate (CID 17176) is trioctyl borate.
What is the SMILES notation for trioctyl borate?
The canonical SMILES for trioctyl borate is CCCCCCCCOB(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of trioctyl borate?
The InChIKey is DTBRTYHFHGNZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO3/c1-4-7-10-13-16-19-22-26-25(27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of trioctyl borate?
trioctyl borate has a molecular weight of 398.48 g/mol, XLogP of 8.10, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl borate is sourced from PubChem (CID 17176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).