dioxovanadium;1-hydroperoxy-2-methylbutane

C5H12O4V — CID 88612898

IUPACdioxovanadium;1-hydroperoxy-2-methylbutane
SMILESCCC(C)COO.O=[V]=O
InChIInChI=1S/C5H12O2.2O.V/c1-3-5(2)4-7-6;;;/h5-6H,3-4H2,1-2H3;;;
InChIKeyHQLLBVSIMJXDPF-UHFFFAOYSA-N
MW187.09 g/mol
LogP1.28
Rot. Bonds3

About dioxovanadium;1-hydroperoxy-2-methylbutane

dioxovanadium;1-hydroperoxy-2-methylbutane (PubChem CID 88612898) has the molecular formula C5H12O4V and a molecular weight of 187.09 g/mol. Its IUPAC name is dioxovanadium;1-hydroperoxy-2-methylbutane.

Molecular Properties

Compound Namedioxovanadium;1-hydroperoxy-2-methylbutane
PubChem CID88612898
Molecular FormulaC5H12O4V
Molecular Weight187.09 g/mol
Exact Mass187.02
IUPAC Namedioxovanadium;1-hydroperoxy-2-methylbutane
SMILESCCC(C)COO.O=[V]=O
InChIInChI=1S/C5H12O2.2O.V/c1-3-5(2)4-7-6;;;/h5-6H,3-4H2,1-2H3;;;
InChIKeyHQLLBVSIMJXDPF-UHFFFAOYSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.09
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioxovanadium;1-hydroperoxy-2-methylbutane?
The IUPAC name of dioxovanadium;1-hydroperoxy-2-methylbutane (CID 88612898) is dioxovanadium;1-hydroperoxy-2-methylbutane.
What is the SMILES notation for dioxovanadium;1-hydroperoxy-2-methylbutane?
The canonical SMILES for dioxovanadium;1-hydroperoxy-2-methylbutane is CCC(C)COO.O=[V]=O.
What is the InChIKey of dioxovanadium;1-hydroperoxy-2-methylbutane?
The InChIKey is HQLLBVSIMJXDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.2O.V/c1-3-5(2)4-7-6;;;/h5-6H,3-4H2,1-2H3;;;.
What are the key properties of dioxovanadium;1-hydroperoxy-2-methylbutane?
dioxovanadium;1-hydroperoxy-2-methylbutane has a molecular weight of 187.09 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxovanadium;1-hydroperoxy-2-methylbutane is sourced from PubChem (CID 88612898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).