bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium

C22H46O8Ti+2 — CID 59155345

IUPACbis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.[H]/[O+]=C(/C=C(\O)OC)C(C)(C)C.[H]/[O+]=C(/C=C(\O)OC)C(C)(C)C.[Ti]
InChIInChI=1S/2C8H14O3.2C3H8O.Ti/c2*1-8(2,3)6(9)5-7(10)11-4;2*1-3(2)4;/h2*5,10H,1-4H3;2*3-4H,1-2H3;/p+2/b2*7-5+;;;
InChIKeyAMSLLGXQFNHTOQ-MEKNWYFASA-P
MW486.47 g/mol
LogP4.02
Rot. Bonds4

About bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium

bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium (PubChem CID 59155345) has the molecular formula C22H46O8Ti+2 and a molecular weight of 486.47 g/mol. Its IUPAC name is bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium.

Molecular Properties

Compound Namebis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
PubChem CID59155345
Molecular FormulaC22H46O8Ti+2
Molecular Weight486.47 g/mol
Exact Mass486.27
IUPAC Namebis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.[H]/[O+]=C(/C=C(\O)OC)C(C)(C)C.[H]/[O+]=C(/C=C(\O)OC)C(C)(C)C.[Ti]
InChIInChI=1S/2C8H14O3.2C3H8O.Ti/c2*1-8(2,3)6(9)5-7(10)11-4;2*1-3(2)4;/h2*5,10H,1-4H3;2*3-4H,1-2H3;/p+2/b2*7-5+;;;
InChIKeyAMSLLGXQFNHTOQ-MEKNWYFASA-P
XLogP4.02
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium 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;titanium
CID 20576059
[(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-methylpentane-2,4-diol;titanium
CID 20576042
[(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
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
(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
CID 134856405
1-methoxy-4,4-dimethylpent-1-ene-1,3-diol;pentane-2,4-diol;titanium
CID 146899661
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
lutetium;propan-2-ol
CID 174898431

Frequently Asked Questions

What is the IUPAC name of bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium?
The IUPAC name of bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium (CID 59155345) is bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium.
What is the SMILES notation for bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium?
The canonical SMILES for bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium is CC(C)O.CC(C)O.[H]/[O+]=C(/C=C(\O)OC)C(C)(C)C.[H]/[O+]=C(/C=C(\O)OC)C(C)(C)C.[Ti].
What is the InChIKey of bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium?
The InChIKey is AMSLLGXQFNHTOQ-MEKNWYFASA-P. The full InChI is InChI=1S/2C8H14O3.2C3H8O.Ti/c2*1-8(2,3)6(9)5-7(10)11-4;2*1-3(2)4;/h2*5,10H,1-4H3;2*3-4H,1-2H3;/p+2/b2*7-5+;;;.
What are the key properties of bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium?
bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium has a molecular weight of 486.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium is sourced from PubChem (CID 59155345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).