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

C15H31O3Ta+ — CID 58943021

IUPAC[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum
SMILESCC(C)(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ta]
InChIInChI=1S/C11H20O2.C4H10O.Ta/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(2,3)5;/h7,12H,1-6H3;5H,1-3H3;/p+1/b8-7-;;
InChIKeyQLPFCFDVCNTRPQ-OTMFCZTRSA-O
MW440.36 g/mol
LogP3.84
Rot. Bonds1

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

[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum (PubChem CID 58943021) has the molecular formula C15H31O3Ta+ and a molecular weight of 440.36 g/mol. Its IUPAC name is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum.

Molecular Properties

Compound Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum
PubChem CID58943021
Molecular FormulaC15H31O3Ta+
Molecular Weight440.36 g/mol
Exact Mass440.17
IUPAC Name[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum
SMILESCC(C)(C)O.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ta]
InChIInChI=1S/C11H20O2.C4H10O.Ta/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(2,3)5;/h7,12H,1-6H3;5H,1-3H3;/p+1/b8-7-;;
InChIKeyQLPFCFDVCNTRPQ-OTMFCZTRSA-O
XLogP3.84
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.84
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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;propan-2-ol;titanium
CID 20576059
[(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
ruthenium(3+);tris([(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-ylidene]oxidanium)
CID 22834336
[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium
CID 146845540
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
(2,2,6,6-tetramethyl-5-oxoniumylidenehept-3-en-3-yl)oxy-λ2-plumbane
CID 159294845
bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
CID 59155345
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum?
The IUPAC name of [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum (CID 58943021) is [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum.
What is the SMILES notation for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum?
The canonical SMILES for [(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum is CC(C)(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;2-methylpropan-2-ol;tantalum?
The InChIKey is QLPFCFDVCNTRPQ-OTMFCZTRSA-O. The full InChI is InChI=1S/C11H20O2.C4H10O.Ta/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(2,3)5;/h7,12H,1-6H3;5H,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-methylpropan-2-ol;tantalum?
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum has a molecular weight of 440.36 g/mol, XLogP of 3.84, 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;2-methylpropan-2-ol;tantalum is sourced from PubChem (CID 58943021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).