benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol

C31H59O4Ru — CID 59892860

IUPACbenzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)COCCC(O)C(C)(C)C.[CH3-].[Ru+]=Cc1ccccc1
InChIInChI=1S/C12H26O2.C11H24O2.C7H6.CH3.Ru/c1-11(2,3)9-14-8-7-10(13)12(4,5)6;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7-5-3-2-4-6-7;;/h10,13H,7-9H2,1-6H3;8-9,12-13H,7H2,1-6H3;1-6H;1H3;/q;;;-1;+1
InChIKeyYXQIAYMPFKRDKT-UHFFFAOYSA-N
MW596.88 g/mol
LogP6.87
Rot. Bonds7

About benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol

benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 59892860) has the molecular formula C31H59O4Ru and a molecular weight of 596.88 g/mol. Its IUPAC name is benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Namebenzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID59892860
Molecular FormulaC31H59O4Ru
Molecular Weight596.88 g/mol
Exact Mass597.35
IUPAC Namebenzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)COCCC(O)C(C)(C)C.[CH3-].[Ru+]=Cc1ccccc1
InChIInChI=1S/C12H26O2.C11H24O2.C7H6.CH3.Ru/c1-11(2,3)9-14-8-7-10(13)12(4,5)6;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7-5-3-2-4-6-7;;/h10,13H,7-9H2,1-6H3;8-9,12-13H,7H2,1-6H3;1-6H;1H3;/q;;;-1;+1
InChIKeyYXQIAYMPFKRDKT-UHFFFAOYSA-N
XLogP6.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.88
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol (CID 59892860) is benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)COCCC(O)C(C)(C)C.[CH3-].[Ru+]=Cc1ccccc1.
What is the InChIKey of benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is YXQIAYMPFKRDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.C11H24O2.C7H6.CH3.Ru/c1-11(2,3)9-14-8-7-10(13)12(4,5)6;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7-5-3-2-4-6-7;;/h10,13H,7-9H2,1-6H3;8-9,12-13H,7H2,1-6H3;1-6H;1H3;/q;;;-1;+1.
What are the key properties of benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol?
benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 596.88 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylideneruthenium(1+);carbanide;1-(2,2-dimethylpropoxy)-4,4-dimethylpentan-3-ol;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 59892860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).