bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)

C16H26O6Ru — CID 152982295

IUPACbis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
SMILESCC(O)=CC(=O)C(C)C.CC(O)=CC(=O)C(C)C.[CH-]=O.[CH-]=O.[Ru+2]
InChIInChI=1S/2C7H12O2.2CHO.Ru/c2*1-5(2)7(9)4-6(3)8;2*1-2;/h2*4-5,8H,1-3H3;2*1H;/q;;2*-1;+2
InChIKeyZERJDEKVTXTBLP-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.80
Rot. Bonds4

About bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)

bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+) (PubChem CID 152982295) has the molecular formula C16H26O6Ru and a molecular weight of 415.45 g/mol. Its IUPAC name is bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+).

Molecular Properties

Compound Namebis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
PubChem CID152982295
Molecular FormulaC16H26O6Ru
Molecular Weight415.45 g/mol
Exact Mass416.08
IUPAC Namebis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
SMILESCC(O)=CC(=O)C(C)C.CC(O)=CC(=O)C(C)C.[CH-]=O.[CH-]=O.[Ru+2]
InChIInChI=1S/2C7H12O2.2CHO.Ru/c2*1-5(2)7(9)4-6(3)8;2*1-2;/h2*4-5,8H,1-3H3;2*1H;/q;;2*-1;+2
InChIKeyZERJDEKVTXTBLP-UHFFFAOYSA-N
XLogP2.80
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288
(E)-3-amino-6-methylhept-3-ene-2,5-dione
CID 170266164
2,6-dimethyl-5-oxohept-3-en-3-olate
CID 99939056
bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
CID 172782621
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
CID 6826582
CID 6826582
CID 10892468
CID 10892468
4-hydroxypent-3-en-2-one;titanium
CID 162678859
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361

Frequently Asked Questions

What is the IUPAC name of bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)?
The IUPAC name of bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+) (CID 152982295) is bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+).
What is the SMILES notation for bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)?
The canonical SMILES for bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+) is CC(O)=CC(=O)C(C)C.CC(O)=CC(=O)C(C)C.[CH-]=O.[CH-]=O.[Ru+2].
What is the InChIKey of bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)?
The InChIKey is ZERJDEKVTXTBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2.2CHO.Ru/c2*1-5(2)7(9)4-6(3)8;2*1-2;/h2*4-5,8H,1-3H3;2*1H;/q;;2*-1;+2.
What are the key properties of bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)?
bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+) has a molecular weight of 415.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+) is sourced from PubChem (CID 152982295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).