[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium

C22H47O6Ti+ — CID 146845540

IUPAC[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.[H]/[O+]=C(/C=C(O)C(C)(C)COCCOC)C(C)(C)C.[Ti]
InChIInChI=1S/C14H26O4.2C4H10O.Ti/c1-13(2,3)11(15)9-12(16)14(4,5)10-18-8-7-17-6;2*1-4(2,3)5;/h9,16H,7-8,10H2,1-6H3;2*5H,1-3H3;/p+1
InChIKeySYORJIVKJABZPS-UHFFFAOYSA-O
MW455.48 g/mol
LogP4.26
Rot. Bonds7

About [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium

[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium (PubChem CID 146845540) has the molecular formula C22H47O6Ti+ and a molecular weight of 455.48 g/mol. Its IUPAC name is [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium.

Molecular Properties

Compound Name[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium
PubChem CID146845540
Molecular FormulaC22H47O6Ti+
Molecular Weight455.48 g/mol
Exact Mass455.28
IUPAC Name[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.[H]/[O+]=C(/C=C(O)C(C)(C)COCCOC)C(C)(C)C.[Ti]
InChIInChI=1S/C14H26O4.2C4H10O.Ti/c1-13(2,3)11(15)9-12(16)14(4,5)10-18-8-7-17-6;2*1-4(2,3)5;/h9,16H,7-8,10H2,1-6H3;2*5H,1-3H3;/p+1
InChIKeySYORJIVKJABZPS-UHFFFAOYSA-O
XLogP4.26
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylpropan-2-ol
CID 176872926
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,2-dimethylpropane
CID 166572083
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanehydrazide
CID 103407191
benzene;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 19879698
methyl 3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanoate
CID 103400749
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 113427120
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;neodymium
CID 161321430
CID 173303266
CID 173303266
lithium bis(1-methoxy-2-(2-methoxyethoxy)ethane)
CID 5257331

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium?
The IUPAC name of [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium (CID 146845540) is [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium.
What is the SMILES notation for [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium?
The canonical SMILES for [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium is CC(C)(C)O.CC(C)(C)O.[H]/[O+]=C(/C=C(O)C(C)(C)COCCOC)C(C)(C)C.[Ti].
What is the InChIKey of [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium?
The InChIKey is SYORJIVKJABZPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26O4.2C4H10O.Ti/c1-13(2,3)11(15)9-12(16)14(4,5)10-18-8-7-17-6;2*1-4(2,3)5;/h9,16H,7-8,10H2,1-6H3;2*5H,1-3H3;/p+1.
What are the key properties of [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium?
[5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium has a molecular weight of 455.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-7-(2-methoxyethoxy)-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;bis(2-methylpropan-2-ol);titanium is sourced from PubChem (CID 146845540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).