4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)

C72H142NbO18-4 — CID 173330871

IUPAC4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCOCCCCO.[Nb]
InChIInChI=1S/C8H18O2.8C8H16O2.Nb/c1-2-3-7-10-8-5-4-6-9;8*1-2-3-4-5-6-7-8(9)10;/h9H,2-8H2,1H3;8*2-7H2,1H3,(H,9,10);/p-4
InChIKeyYLBHEAJXUNCAJM-UHFFFAOYSA-J
MW1388.82 g/mol
LogP15.69
Rot. Bonds55

About 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)

4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid) (PubChem CID 173330871) has the molecular formula C72H142NbO18-4 and a molecular weight of 1388.82 g/mol. Its IUPAC name is 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid).

Molecular Properties

Compound Name4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)
PubChem CID173330871
Molecular FormulaC72H142NbO18-4
Molecular Weight1388.82 g/mol
Exact Mass1387.93
IUPAC Name4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCOCCCCO.[Nb]
InChIInChI=1S/C8H18O2.8C8H16O2.Nb/c1-2-3-7-10-8-5-4-6-9;8*1-2-3-4-5-6-7-8(9)10;/h9H,2-8H2,1H3;8*2-7H2,1H3,(H,9,10);/p-4
InChIKeyYLBHEAJXUNCAJM-UHFFFAOYSA-J
XLogP15.69
TPSA339.18 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.82
LogP ≤ 515.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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magnesium;bis(octadecanoate);octadecanoic acid
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sodium;docosanoic acid;octadecanoate
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sodium;hexadecanoate;hexadecanoic acid
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sodium;decanoic acid;dodecanoate
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CID 174506535

Frequently Asked Questions

What is the IUPAC name of 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)?
The IUPAC name of 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid) (CID 173330871) is 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid).
What is the SMILES notation for 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)?
The canonical SMILES for 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid) is CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCOCCCCO.[Nb].
What is the InChIKey of 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)?
The InChIKey is YLBHEAJXUNCAJM-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H18O2.8C8H16O2.Nb/c1-2-3-7-10-8-5-4-6-9;8*1-2-3-4-5-6-7-8(9)10;/h9H,2-8H2,1H3;8*2-7H2,1H3,(H,9,10);/p-4.
What are the key properties of 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid)?
4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid) has a molecular weight of 1388.82 g/mol, XLogP of 15.69, 55 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybutan-1-ol;niobium;tetrakis(octanoate);tetrakis(octanoic acid) is sourced from PubChem (CID 173330871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).