CID 170997453

C33H57O6Ru-3 — CID 170997453

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ru]
InChIInChI=1S/3C11H20O2.Ru/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/p-3/b3*8-7-;
InChIKeyTZPFVUZFVRIDGB-LWTKGLMZSA-K
MW650.88 g/mol
LogP5.67
Rot. Bonds3

About CID 170997453

CID 170997453 (PubChem CID 170997453) has the molecular formula C33H57O6Ru-3 and a molecular weight of 650.88 g/mol.

Molecular Properties

Compound NameCID 170997453
PubChem CID170997453
Molecular FormulaC33H57O6Ru-3
Molecular Weight650.88 g/mol
Exact Mass651.32
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ru]
InChIInChI=1S/3C11H20O2.Ru/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/p-3/b3*8-7-;
InChIKeyTZPFVUZFVRIDGB-LWTKGLMZSA-K
XLogP5.67
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.88
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

erbium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
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ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
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cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 171030514
praseodymium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 5489947
hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
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silver (Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 56846564
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 138395370
tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))
CID 139172140
lithium 1-(2,2-dimethylpropanoyloxy)-3,3-dimethylbut-1-en-2-olate
CID 23691100
iodanium 2,2-dimethylpropanoate
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CID 170679450
CID 170679450

Frequently Asked Questions

What is the IUPAC name of CID 170997453?
The IUPAC name of CID 170997453 (CID 170997453) is not available.
What is the SMILES notation for CID 170997453?
The canonical SMILES for CID 170997453 is CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ru].
What is the InChIKey of CID 170997453?
The InChIKey is TZPFVUZFVRIDGB-LWTKGLMZSA-K. The full InChI is InChI=1S/3C11H20O2.Ru/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/p-3/b3*8-7-;.
What are the key properties of CID 170997453?
CID 170997453 has a molecular weight of 650.88 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170997453 is sourced from PubChem (CID 170997453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).