7,7-dimethyloctanoate;niobium;borate

C10H19BNbO5-4 — CID 175224154

IUPAC7,7-dimethyloctanoate;niobium;borate
SMILESCC(C)(C)CCCCCC(=O)[O-].[Nb].[O-]B([O-])[O-]
InChIInChI=1S/C10H20O2.BO3.Nb/c1-10(2,3)8-6-4-5-7-9(11)12;2-1(3)4;/h4-8H2,1-3H3,(H,11,12);;/q;-3;/p-1
InChIKeyHTVRDBAQGSZJPB-UHFFFAOYSA-M
MW322.98 g/mol
LogP-2.22
Rot. Bonds5

About 7,7-dimethyloctanoate;niobium;borate

7,7-dimethyloctanoate;niobium;borate (PubChem CID 175224154) has the molecular formula C10H19BNbO5-4 and a molecular weight of 322.98 g/mol. Its IUPAC name is 7,7-dimethyloctanoate;niobium;borate.

Molecular Properties

Compound Name7,7-dimethyloctanoate;niobium;borate
PubChem CID175224154
Molecular FormulaC10H19BNbO5-4
Molecular Weight322.98 g/mol
Exact Mass323.04
IUPAC Name7,7-dimethyloctanoate;niobium;borate
SMILESCC(C)(C)CCCCCC(=O)[O-].[Nb].[O-]B([O-])[O-]
InChIInChI=1S/C10H20O2.BO3.Nb/c1-10(2,3)8-6-4-5-7-9(11)12;2-1(3)4;/h4-8H2,1-3H3,(H,11,12);;/q;-3;/p-1
InChIKeyHTVRDBAQGSZJPB-UHFFFAOYSA-M
XLogP-2.22
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
azanium 19,19-dimethylicosanoate
CID 141464670
CID 173015886
CID 173015886
bis(6,6-dimethylheptanoate);dimethyltin(2+)
CID 160545189
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
dizinc;octadecanoate;borate
CID 161089175

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyloctanoate;niobium;borate?
The IUPAC name of 7,7-dimethyloctanoate;niobium;borate (CID 175224154) is 7,7-dimethyloctanoate;niobium;borate.
What is the SMILES notation for 7,7-dimethyloctanoate;niobium;borate?
The canonical SMILES for 7,7-dimethyloctanoate;niobium;borate is CC(C)(C)CCCCCC(=O)[O-].[Nb].[O-]B([O-])[O-].
What is the InChIKey of 7,7-dimethyloctanoate;niobium;borate?
The InChIKey is HTVRDBAQGSZJPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O2.BO3.Nb/c1-10(2,3)8-6-4-5-7-9(11)12;2-1(3)4;/h4-8H2,1-3H3,(H,11,12);;/q;-3;/p-1.
What are the key properties of 7,7-dimethyloctanoate;niobium;borate?
7,7-dimethyloctanoate;niobium;borate has a molecular weight of 322.98 g/mol, XLogP of -2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloctanoate;niobium;borate is sourced from PubChem (CID 175224154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).