[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium

C17H35O4Zr+ — CID 20576045

IUPAC[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium
SMILESCC(O)CC(C)(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Zr]
InChIInChI=1S/C11H20O2.C6H14O2.Zr/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-5(7)4-6(2,3)8;/h7,12H,1-6H3;5,7-8H,4H2,1-3H3;/p+1/b8-7-;;
InChIKeyJABORBCQMDGJNP-OTMFCZTRSA-O
MW394.69 g/mol
LogP3.59
Rot. Bonds3

About [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium (PubChem CID 20576045) has the molecular formula C17H35O4Zr+ and a molecular weight of 394.69 g/mol. Its IUPAC name is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium.

Molecular Properties

Compound Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium
PubChem CID20576045
Molecular FormulaC17H35O4Zr+
Molecular Weight394.69 g/mol
Exact Mass393.16
IUPAC Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium
SMILESCC(O)CC(C)(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Zr]
InChIInChI=1S/C11H20O2.C6H14O2.Zr/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-5(7)4-6(2,3)8;/h7,12H,1-6H3;5,7-8H,4H2,1-3H3;/p+1/b8-7-;;
InChIKeyJABORBCQMDGJNP-OTMFCZTRSA-O
XLogP3.59
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;titanium
CID 20576042
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum
CID 58943005
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum
CID 58943021
bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium
CID 158968967
2-methylpentane-2,4-diol
CID 7870
ruthenium(3+);tris([(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-ylidene]oxidanium)
CID 22834336
bis((5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium);4-hydroxypent-3-en-2-ylideneoxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;methane;methanol;2-methylpropan-2-ol;bis(propan-2-ol);tantalum
CID 161435527
bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
CID 59155345
[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium
CID 146845540
ethoxyethane;2-methylpentane-2,4-diol
CID 19391902
4-methylheptane-2,4,6-triol
CID 90439710
2-methanidylpentane-2,4-diol;zirconium
CID 87932896

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium?
The IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium (CID 20576045) is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium.
What is the SMILES notation for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium?
The canonical SMILES for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium is CC(O)CC(C)(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Zr].
What is the InChIKey of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium?
The InChIKey is JABORBCQMDGJNP-OTMFCZTRSA-O. The full InChI is InChI=1S/C11H20O2.C6H14O2.Zr/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-5(7)4-6(2,3)8;/h7,12H,1-6H3;5,7-8H,4H2,1-3H3;/p+1/b8-7-;;.
What are the key properties of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium?
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium has a molecular weight of 394.69 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium is sourced from PubChem (CID 20576045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).