triheptan-3-yl borate

C21H45BO3 — CID 23451591

IUPACtriheptan-3-yl borate
SMILESCCCCC(CC)OB(OC(CC)CCCC)OC(CC)CCCC
InChIInChI=1S/C21H45BO3/c1-7-13-16-19(10-4)23-22(24-20(11-5)17-14-8-2)25-21(12-6)18-15-9-3/h19-21H,7-18H2,1-6H3
InChIKeyJFRGNPXSHPMCMH-UHFFFAOYSA-N
MW356.40 g/mol
LogP6.93
Rot. Bonds18

About triheptan-3-yl borate

triheptan-3-yl borate (PubChem CID 23451591) has the molecular formula C21H45BO3 and a molecular weight of 356.40 g/mol. Its IUPAC name is triheptan-3-yl borate.

Molecular Properties

Compound Nametriheptan-3-yl borate
PubChem CID23451591
Molecular FormulaC21H45BO3
Molecular Weight356.40 g/mol
Exact Mass356.35
IUPAC Nametriheptan-3-yl borate
SMILESCCCCC(CC)OB(OC(CC)CCCC)OC(CC)CCCC
InChIInChI=1S/C21H45BO3/c1-7-13-16-19(10-4)23-22(24-20(11-5)17-14-8-2)25-21(12-6)18-15-9-3/h19-21H,7-18H2,1-6H3
InChIKeyJFRGNPXSHPMCMH-UHFFFAOYSA-N
XLogP6.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.40
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze triheptan-3-yl borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triheptan-3-yl borate?
The IUPAC name of triheptan-3-yl borate (CID 23451591) is triheptan-3-yl borate.
What is the SMILES notation for triheptan-3-yl borate?
The canonical SMILES for triheptan-3-yl borate is CCCCC(CC)OB(OC(CC)CCCC)OC(CC)CCCC.
What is the InChIKey of triheptan-3-yl borate?
The InChIKey is JFRGNPXSHPMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45BO3/c1-7-13-16-19(10-4)23-22(24-20(11-5)17-14-8-2)25-21(12-6)18-15-9-3/h19-21H,7-18H2,1-6H3.
What are the key properties of triheptan-3-yl borate?
triheptan-3-yl borate has a molecular weight of 356.40 g/mol, XLogP of 6.93, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triheptan-3-yl borate is sourced from PubChem (CID 23451591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).