methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide

C18H32O3Ti — CID 158478145

IUPACmethanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide
SMILESCCC1=C(CC)C(CC)C2=C1[CH-]CCC2.C[O-].C[O-].C[O-].[Ti+4]
InChIInChI=1S/C15H23.3CH3O.Ti/c1-4-11-12(5-2)14-9-7-8-10-15(14)13(11)6-3;3*1-2;/h9,13H,4-8,10H2,1-3H3;3*1H3;/q4*-1;+4
InChIKeyVMQHGOYPZUMAHH-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.75
Rot. Bonds3

About methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide

methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide (PubChem CID 158478145) has the molecular formula C18H32O3Ti and a molecular weight of 344.32 g/mol. Its IUPAC name is methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide.

Molecular Properties

Compound Namemethanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide
PubChem CID158478145
Molecular FormulaC18H32O3Ti
Molecular Weight344.32 g/mol
Exact Mass344.18
IUPAC Namemethanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide
SMILESCCC1=C(CC)C(CC)C2=C1[CH-]CCC2.C[O-].C[O-].C[O-].[Ti+4]
InChIInChI=1S/C15H23.3CH3O.Ti/c1-4-11-12(5-2)14-9-7-8-10-15(14)13(11)6-3;3*1-2;/h9,13H,4-8,10H2,1-3H3;3*1H3;/q4*-1;+4
InChIKeyVMQHGOYPZUMAHH-UHFFFAOYSA-N
XLogP1.75
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide?
The IUPAC name of methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide (CID 158478145) is methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide.
What is the SMILES notation for methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide?
The canonical SMILES for methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide is CCC1=C(CC)C(CC)C2=C1[CH-]CCC2.C[O-].C[O-].C[O-].[Ti+4].
What is the InChIKey of methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide?
The InChIKey is VMQHGOYPZUMAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23.3CH3O.Ti/c1-4-11-12(5-2)14-9-7-8-10-15(14)13(11)6-3;3*1-2;/h9,13H,4-8,10H2,1-3H3;3*1H3;/q4*-1;+4.
What are the key properties of methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide?
methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide has a molecular weight of 344.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanolate;titanium(4+);1,2,3-triethyl-4,5,6,7-tetrahydro-1H-inden-4-ide is sourced from PubChem (CID 158478145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).