trihexyl borate

C18H39BO3 — CID 21423

IUPACtrihexyl borate
SMILESCCCCCCOB(OCCCCCC)OCCCCCC
InChIInChI=1S/C18H39BO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3
InChIKeyKDQYHGMMZKMQAA-UHFFFAOYSA-N
MW314.32 g/mol
LogP5.76
Rot. Bonds18

About trihexyl borate

trihexyl borate (PubChem CID 21423) has the molecular formula C18H39BO3 and a molecular weight of 314.32 g/mol. Its IUPAC name is trihexyl borate.

Molecular Properties

Compound Nametrihexyl borate
PubChem CID21423
Molecular FormulaC18H39BO3
Molecular Weight314.32 g/mol
Exact Mass314.30
IUPAC Nametrihexyl borate
SMILESCCCCCCOB(OCCCCCC)OCCCCCC
InChIInChI=1S/C18H39BO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3
InChIKeyKDQYHGMMZKMQAA-UHFFFAOYSA-N
XLogP5.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.32
LogP ≤ 55.76
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

tridecoxyboronic acid;tridodecyl borate
CID 174050200
tris(4-octadecylsulfanylbutyl) borate
CID 139922481
tris(2-hexadecoxyethyl) borate
CID 20570243
ethyl(dihexoxy)borane
CID 12007808
di(nonoxy)borinic acid
CID 150530087
nonadecoxyboronic acid
CID 154133434
azane;hexoxyboronic acid
CID 174594578
copper;hexoxyboronic acid
CID 174901938
hexoxy-hexyl-methylborane
CID 102060099
decane;ruthenium
CID 160818595
tris(4-methoxybutyl) borate
CID 59366393
CID 154068048
CID 154068048

Frequently Asked Questions

What is the IUPAC name of trihexyl borate?
The IUPAC name of trihexyl borate (CID 21423) is trihexyl borate.
What is the SMILES notation for trihexyl borate?
The canonical SMILES for trihexyl borate is CCCCCCOB(OCCCCCC)OCCCCCC.
What is the InChIKey of trihexyl borate?
The InChIKey is KDQYHGMMZKMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39BO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3.
What are the key properties of trihexyl borate?
trihexyl borate has a molecular weight of 314.32 g/mol, XLogP of 5.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl borate is sourced from PubChem (CID 21423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).