6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)

C12H22O2V — CID 21354478

IUPAC6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)
SMILESC[C-](C)C.[CH2-]C(=O)CCC(=O)C(C)C.[V+2]
InChIInChI=1S/C8H13O2.C4H9.V/c1-6(2)8(10)5-4-7(3)9;1-4(2)3;/h6H,3-5H2,1-2H3;1-3H3;/q2*-1;+2
InChIKeyXKAAYCSWSHTVCP-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.01
Rot. Bonds4

About 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)

6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+) (PubChem CID 21354478) has the molecular formula C12H22O2V and a molecular weight of 249.25 g/mol. Its IUPAC name is 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+).

Molecular Properties

Compound Name6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)
PubChem CID21354478
Molecular FormulaC12H22O2V
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)
SMILESC[C-](C)C.[CH2-]C(=O)CCC(=O)C(C)C.[V+2]
InChIInChI=1S/C8H13O2.C4H9.V/c1-6(2)8(10)5-4-7(3)9;1-4(2)3;/h6H,3-5H2,1-2H3;1-3H3;/q2*-1;+2
InChIKeyXKAAYCSWSHTVCP-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)?
The IUPAC name of 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+) (CID 21354478) is 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+).
What is the SMILES notation for 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)?
The canonical SMILES for 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+) is C[C-](C)C.[CH2-]C(=O)CCC(=O)C(C)C.[V+2].
What is the InChIKey of 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)?
The InChIKey is XKAAYCSWSHTVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O2.C4H9.V/c1-6(2)8(10)5-4-7(3)9;1-4(2)3;/h6H,3-5H2,1-2H3;1-3H3;/q2*-1;+2.
What are the key properties of 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+)?
6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+) has a molecular weight of 249.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptane-2,5-dione;2-methylpropane;vanadium(2+) is sourced from PubChem (CID 21354478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).