titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide

C18H29O3Ti- — CID 87546026

IUPACtitanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide
SMILESCC(C)COc1[c-]ccc(OCC(C)C)c1OCC(C)C.[Ti]
InChIInChI=1S/C18H29O3.Ti/c1-13(2)10-19-16-8-7-9-17(20-11-14(3)4)18(16)21-12-15(5)6;/h7-8,13-15H,10-12H2,1-6H3;/q-1;
InChIKeyNYXZPBBUQLVADZ-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.59
Rot. Bonds9

About titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide

titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide (PubChem CID 87546026) has the molecular formula C18H29O3Ti- and a molecular weight of 341.29 g/mol. Its IUPAC name is titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide.

Molecular Properties

Compound Nametitanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide
PubChem CID87546026
Molecular FormulaC18H29O3Ti-
Molecular Weight341.29 g/mol
Exact Mass341.16
IUPAC Nametitanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide
SMILESCC(C)COc1[c-]ccc(OCC(C)C)c1OCC(C)C.[Ti]
InChIInChI=1S/C18H29O3.Ti/c1-13(2)10-19-16-8-7-9-17(20-11-14(3)4)18(16)21-12-15(5)6;/h7-8,13-15H,10-12H2,1-6H3;/q-1;
InChIKeyNYXZPBBUQLVADZ-UHFFFAOYSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.59
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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Related Compounds

2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
CID 123645398
CID 123645398
1,2,4-trichloro-3-(2-methylpropoxy)benzene
CID 91732249
3-[2-methoxy-3-(2-methylpropoxy)phenyl]propan-1-ol
CID 82161152
1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene
CID 43366782
3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid
CID 82161293
5-chloro-4-methyl-2-(2-methylpropoxy)aniline
CID 82265214
carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde
CID 175700713
1-chloro-3-[3-chloro-6-methyl-2-(2-methylpropoxy)phenyl]-4-methyl-2-(2-methylpropoxy)benzene
CID 21028359
3-methyl-2-(2-methylpropoxy)aniline
CID 70699878
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647

Frequently Asked Questions

What is the IUPAC name of titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide?
The IUPAC name of titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide (CID 87546026) is titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide.
What is the SMILES notation for titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide?
The canonical SMILES for titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide is CC(C)COc1[c-]ccc(OCC(C)C)c1OCC(C)C.[Ti].
What is the InChIKey of titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide?
The InChIKey is NYXZPBBUQLVADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O3.Ti/c1-13(2)10-19-16-8-7-9-17(20-11-14(3)4)18(16)21-12-15(5)6;/h7-8,13-15H,10-12H2,1-6H3;/q-1;.
What are the key properties of titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide?
titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide has a molecular weight of 341.29 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;1,2,3-tris(2-methylpropoxy)benzene-6-ide is sourced from PubChem (CID 87546026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).