pentakis(1,1,1-trichlorobutan-2-olate);vanadium

C20H30Cl15O5V-5 — CID 19912798

IUPACpentakis(1,1,1-trichlorobutan-2-olate);vanadium
SMILESCCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.[V]
InChIInChI=1S/5C4H6Cl3O.V/c5*1-2-3(8)4(5,6)7;/h5*3H,2H2,1H3;/q5*-1;
InChIKeyZNHYVUYTSPAZEF-UHFFFAOYSA-N
MW933.19 g/mol
LogP7.47
Rot. Bonds5

About pentakis(1,1,1-trichlorobutan-2-olate);vanadium

pentakis(1,1,1-trichlorobutan-2-olate);vanadium (PubChem CID 19912798) has the molecular formula C20H30Cl15O5V-5 and a molecular weight of 933.19 g/mol. Its IUPAC name is pentakis(1,1,1-trichlorobutan-2-olate);vanadium.

Molecular Properties

Compound Namepentakis(1,1,1-trichlorobutan-2-olate);vanadium
PubChem CID19912798
Molecular FormulaC20H30Cl15O5V-5
Molecular Weight933.19 g/mol
Exact Mass925.69
IUPAC Namepentakis(1,1,1-trichlorobutan-2-olate);vanadium
SMILESCCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.[V]
InChIInChI=1S/5C4H6Cl3O.V/c5*1-2-3(8)4(5,6)7;/h5*3H,2H2,1H3;/q5*-1;
InChIKeyZNHYVUYTSPAZEF-UHFFFAOYSA-N
XLogP7.47
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.19
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trilithium;tris(butan-2-olate)
CID 162372928
CID 173320783
CID 173320783
1,1,1,2-tetrachloropropane
CID 87557158
bis(3-methanidylpentane);tungsten(2+)
CID 58814797
copper bis(3-methylpentan-2-olate)
CID 87166052
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
2-(trichloromethyl)butanal
CID 11019634
2-methylbutane
CID 159175971
2-methylbutane
CID 158117812
ethanolate;tetrakis(propan-2-olate);bis(silicon(4+))
CID 158885954
sodium 3-methanidylpentane
CID 154114323
2-chlorobutane;silane
CID 174414093

Frequently Asked Questions

What is the IUPAC name of pentakis(1,1,1-trichlorobutan-2-olate);vanadium?
The IUPAC name of pentakis(1,1,1-trichlorobutan-2-olate);vanadium (CID 19912798) is pentakis(1,1,1-trichlorobutan-2-olate);vanadium.
What is the SMILES notation for pentakis(1,1,1-trichlorobutan-2-olate);vanadium?
The canonical SMILES for pentakis(1,1,1-trichlorobutan-2-olate);vanadium is CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.CCC([O-])C(Cl)(Cl)Cl.[V].
What is the InChIKey of pentakis(1,1,1-trichlorobutan-2-olate);vanadium?
The InChIKey is ZNHYVUYTSPAZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/5C4H6Cl3O.V/c5*1-2-3(8)4(5,6)7;/h5*3H,2H2,1H3;/q5*-1;.
What are the key properties of pentakis(1,1,1-trichlorobutan-2-olate);vanadium?
pentakis(1,1,1-trichlorobutan-2-olate);vanadium has a molecular weight of 933.19 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(1,1,1-trichlorobutan-2-olate);vanadium is sourced from PubChem (CID 19912798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).