[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum

C14H29O3Ta+ — CID 58943005

IUPAC[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum
SMILESCC(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ta]
InChIInChI=1S/C11H20O2.C3H8O.Ta/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(2)4;/h7,12H,1-6H3;3-4H,1-2H3;/p+1/b8-7-;;
InChIKeyOMCSBLMBFXLLSG-OTMFCZTRSA-O
MW426.33 g/mol
LogP3.45
Rot. Bonds1

About [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum (PubChem CID 58943005) has the molecular formula C14H29O3Ta+ and a molecular weight of 426.33 g/mol. Its IUPAC name is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum.

Molecular Properties

Compound Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum
PubChem CID58943005
Molecular FormulaC14H29O3Ta+
Molecular Weight426.33 g/mol
Exact Mass426.16
IUPAC Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum
SMILESCC(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ta]
InChIInChI=1S/C11H20O2.C3H8O.Ta/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(2)4;/h7,12H,1-6H3;3-4H,1-2H3;/p+1/b8-7-;;
InChIKeyOMCSBLMBFXLLSG-OTMFCZTRSA-O
XLogP3.45
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;propan-2-ol;titanium
CID 20576059
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum
CID 58943021
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium
CID 20576045
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;titanium
CID 20576042
bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
CID 59155345
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
[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium
CID 146845540
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;1-(3,4,5-trimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline
CID 169291525
4-(4H-dibenzofuran-4-id-3-yl)benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 162470327
4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 162470318
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline
CID 177091820

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum?
The IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum (CID 58943005) is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum.
What is the SMILES notation for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum?
The canonical SMILES for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum is CC(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ta].
What is the InChIKey of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum?
The InChIKey is OMCSBLMBFXLLSG-OTMFCZTRSA-O. The full InChI is InChI=1S/C11H20O2.C3H8O.Ta/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(2)4;/h7,12H,1-6H3;3-4H,1-2H3;/p+1/b8-7-;;.
What are the key properties of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum?
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;propan-2-ol;tantalum has a molecular weight of 426.33 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 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;propan-2-ol;tantalum is sourced from PubChem (CID 58943005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).