tridodecyl borate

C36H75BO3 — CID 17178

IUPACtridodecyl borate
SMILESCCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C36H75BO3/c1-4-7-10-13-16-19-22-25-28-31-34-38-37(39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChIKeyHWJYGSDXNANCJM-UHFFFAOYSA-N
MW566.81 g/mol
LogP12.78
Rot. Bonds36

About tridodecyl borate

tridodecyl borate (PubChem CID 17178) has the molecular formula C36H75BO3 and a molecular weight of 566.81 g/mol. Its IUPAC name is tridodecyl borate.

Molecular Properties

Compound Nametridodecyl borate
PubChem CID17178
Molecular FormulaC36H75BO3
Molecular Weight566.81 g/mol
Exact Mass566.58
IUPAC Nametridodecyl borate
SMILESCCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C36H75BO3/c1-4-7-10-13-16-19-22-25-28-31-34-38-37(39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChIKeyHWJYGSDXNANCJM-UHFFFAOYSA-N
XLogP12.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 512.78
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
Boric acid (H3BO3), trioctyl ester
CID 17176
Tristearyl borate
CID 21425
Lauryl peroxide
CID 76169
Dioctyl peroxide
CID 29430
2-Octanol, triester with boric acid (H3BO3)
CID 32712
Trihexadecyl Borate
CID 292409
1-Tridecanol, titanium(4+) salt (4:1)
CID 172940
Decyl borate
CID 88422
1-Octadecanol, titanium(4+) salt (4:1)
CID 78803
Nonyl boric acid
CID 52976
1-Tridecanol, zirconium(4+) salt (4:1)
CID 90659500

Frequently Asked Questions

What is the IUPAC name of tridodecyl borate?
The IUPAC name of tridodecyl borate (CID 17178) is tridodecyl borate.
What is the SMILES notation for tridodecyl borate?
The canonical SMILES for tridodecyl borate is CCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC.
What is the InChIKey of tridodecyl borate?
The InChIKey is HWJYGSDXNANCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75BO3/c1-4-7-10-13-16-19-22-25-28-31-34-38-37(39-35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3.
What are the key properties of tridodecyl borate?
tridodecyl borate has a molecular weight of 566.81 g/mol, XLogP of 12.78, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl borate is sourced from PubChem (CID 17178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).