2,2-dimethylheptane;oxido(oxo)titanium

C9H19O2Ti-2 — CID 175999811

IUPAC2,2-dimethylheptane;oxido(oxo)titanium
SMILESO=[Ti][O-].[CH2-]CCCCC(C)(C)C
InChIInChI=1S/C9H19.2O.Ti/c1-5-6-7-8-9(2,3)4;;;/h1,5-8H2,2-4H3;;;/q-1;;-1;
InChIKeyJTQSPRDUDRDLJC-UHFFFAOYSA-N
MW207.12 g/mol
LogP2.12
Rot. Bonds3

About 2,2-dimethylheptane;oxido(oxo)titanium

2,2-dimethylheptane;oxido(oxo)titanium (PubChem CID 175999811) has the molecular formula C9H19O2Ti-2 and a molecular weight of 207.12 g/mol. Its IUPAC name is 2,2-dimethylheptane;oxido(oxo)titanium.

Molecular Properties

Compound Name2,2-dimethylheptane;oxido(oxo)titanium
PubChem CID175999811
Molecular FormulaC9H19O2Ti-2
Molecular Weight207.12 g/mol
Exact Mass207.09
IUPAC Name2,2-dimethylheptane;oxido(oxo)titanium
SMILESO=[Ti][O-].[CH2-]CCCCC(C)(C)C
InChIInChI=1S/C9H19.2O.Ti/c1-5-6-7-8-9(2,3)4;;;/h1,5-8H2,2-4H3;;;/q-1;;-1;
InChIKeyJTQSPRDUDRDLJC-UHFFFAOYSA-N
XLogP2.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.12
LogP ≤ 52.12
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'}

Analyze 2,2-dimethylheptane;oxido(oxo)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

zinc;7,7-dimethyloctanoic acid;bis(octane)
CID 174774479
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
7,7-dimethyloctanoate
CID 21225528
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
barium(2+);hydride;2,2,6,6-tetramethylheptane
CID 173027218
molecular hydrogen;2,2,6,6-tetramethylheptane
CID 169194475

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptane;oxido(oxo)titanium?
The IUPAC name of 2,2-dimethylheptane;oxido(oxo)titanium (CID 175999811) is 2,2-dimethylheptane;oxido(oxo)titanium.
What is the SMILES notation for 2,2-dimethylheptane;oxido(oxo)titanium?
The canonical SMILES for 2,2-dimethylheptane;oxido(oxo)titanium is O=[Ti][O-].[CH2-]CCCCC(C)(C)C.
What is the InChIKey of 2,2-dimethylheptane;oxido(oxo)titanium?
The InChIKey is JTQSPRDUDRDLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19.2O.Ti/c1-5-6-7-8-9(2,3)4;;;/h1,5-8H2,2-4H3;;;/q-1;;-1;.
What are the key properties of 2,2-dimethylheptane;oxido(oxo)titanium?
2,2-dimethylheptane;oxido(oxo)titanium has a molecular weight of 207.12 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylheptane;oxido(oxo)titanium is sourced from PubChem (CID 175999811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).