tridecoxyboronic acid;tridodecyl borate

C49H104B2O6 — CID 174050200

IUPACtridecoxyboronic acid;tridodecyl borate
SMILESCCCCCCCCCCCCCOB(O)O.CCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C36H75BO3.C13H29BO3/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-14(15)16/h4-36H2,1-3H3;15-16H,2-13H2,1H3
InChIKeyTZLDKLRFFSNZTQ-UHFFFAOYSA-N
MW810.99 g/mol
LogP16.07
Rot. Bonds49

About tridecoxyboronic acid;tridodecyl borate

tridecoxyboronic acid;tridodecyl borate (PubChem CID 174050200) has the molecular formula C49H104B2O6 and a molecular weight of 810.99 g/mol. Its IUPAC name is tridecoxyboronic acid;tridodecyl borate.

Molecular Properties

Compound Nametridecoxyboronic acid;tridodecyl borate
PubChem CID174050200
Molecular FormulaC49H104B2O6
Molecular Weight810.99 g/mol
Exact Mass810.80
IUPAC Nametridecoxyboronic acid;tridodecyl borate
SMILESCCCCCCCCCCCCCOB(O)O.CCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChIInChI=1S/C36H75BO3.C13H29BO3/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-14(15)16/h4-36H2,1-3H3;15-16H,2-13H2,1H3
InChIKeyTZLDKLRFFSNZTQ-UHFFFAOYSA-N
XLogP16.07
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 516.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

nonadecoxyboronic acid
CID 154133434
azane;hexoxyboronic acid
CID 174594578
copper;hexoxyboronic acid
CID 174901938
trihexyl borate
CID 21423
di(nonoxy)borinic acid
CID 150530087
2-hydroxyethyl(trimethyl)azanium;tetradecoxyboronic acid
CID 174886469
tris(4-octadecylsulfanylbutyl) borate
CID 139922481
tris(2-hexadecoxyethyl) borate
CID 20570243
ethyl(dihexoxy)borane
CID 12007808
10,10-dimethylundecoxyboronic acid
CID 150810313
heptadecylphosphanylmethoxyboronic acid
CID 172762167
hexoxy-hexyl-methylborane
CID 102060099

Frequently Asked Questions

What is the IUPAC name of tridecoxyboronic acid;tridodecyl borate?
The IUPAC name of tridecoxyboronic acid;tridodecyl borate (CID 174050200) is tridecoxyboronic acid;tridodecyl borate.
What is the SMILES notation for tridecoxyboronic acid;tridodecyl borate?
The canonical SMILES for tridecoxyboronic acid;tridodecyl borate is CCCCCCCCCCCCCOB(O)O.CCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC.
What is the InChIKey of tridecoxyboronic acid;tridodecyl borate?
The InChIKey is TZLDKLRFFSNZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75BO3.C13H29BO3/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-14(15)16/h4-36H2,1-3H3;15-16H,2-13H2,1H3.
What are the key properties of tridecoxyboronic acid;tridodecyl borate?
tridecoxyboronic acid;tridodecyl borate has a molecular weight of 810.99 g/mol, XLogP of 16.07, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tridecoxyboronic acid;tridodecyl borate is sourced from PubChem (CID 174050200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).