bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)

C30H50O2Ti — CID 175026738

IUPACbis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)
SMILESCC(C)(C)OCCCCCCc1ccc[cH-]1.CC(C)(C)OCCCCCCc1ccc[cH-]1.[Ti+2]
InChIInChI=1S/2C15H25O.Ti/c2*1-15(2,3)16-13-9-5-4-6-10-14-11-7-8-12-14;/h2*7-8,11-12H,4-6,9-10,13H2,1-3H3;/q2*-1;+2
InChIKeyJZBRVQRCJYHTRD-UHFFFAOYSA-N
MW490.60 g/mol
LogP8.64
Rot. Bonds14

About bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)

bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+) (PubChem CID 175026738) has the molecular formula C30H50O2Ti and a molecular weight of 490.60 g/mol. Its IUPAC name is bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+).

Molecular Properties

Compound Namebis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)
PubChem CID175026738
Molecular FormulaC30H50O2Ti
Molecular Weight490.60 g/mol
Exact Mass490.33
IUPAC Namebis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)
SMILESCC(C)(C)OCCCCCCc1ccc[cH-]1.CC(C)(C)OCCCCCCc1ccc[cH-]1.[Ti+2]
InChIInChI=1S/2C15H25O.Ti/c2*1-15(2,3)16-13-9-5-4-6-10-14-11-7-8-12-14;/h2*7-8,11-12H,4-6,9-10,13H2,1-3H3;/q2*-1;+2
InChIKeyJZBRVQRCJYHTRD-UHFFFAOYSA-N
XLogP8.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)?
The IUPAC name of bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+) (CID 175026738) is bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+).
What is the SMILES notation for bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)?
The canonical SMILES for bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+) is CC(C)(C)OCCCCCCc1ccc[cH-]1.CC(C)(C)OCCCCCCc1ccc[cH-]1.[Ti+2].
What is the InChIKey of bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)?
The InChIKey is JZBRVQRCJYHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H25O.Ti/c2*1-15(2,3)16-13-9-5-4-6-10-14-11-7-8-12-14;/h2*7-8,11-12H,4-6,9-10,13H2,1-3H3;/q2*-1;+2.
What are the key properties of bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)?
bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+) has a molecular weight of 490.60 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+) is sourced from PubChem (CID 175026738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).