butane;titanium(4+);acetate

C14H30O2Ti — CID 161379335

IUPACbutane;titanium(4+);acetate
SMILESCC(=O)[O-].[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[Ti+4]
InChIInChI=1S/3C4H9.C2H4O2.Ti/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q3*-1;;+4/p-1
InChIKeyOKMOWAKZLGHMDB-UHFFFAOYSA-M
MW278.26 g/mol
LogP3.62
Rot. Bonds3

About butane;titanium(4+);acetate

butane;titanium(4+);acetate (PubChem CID 161379335) has the molecular formula C14H30O2Ti and a molecular weight of 278.26 g/mol. Its IUPAC name is butane;titanium(4+);acetate.

Molecular Properties

Compound Namebutane;titanium(4+);acetate
PubChem CID161379335
Molecular FormulaC14H30O2Ti
Molecular Weight278.26 g/mol
Exact Mass278.17
IUPAC Namebutane;titanium(4+);acetate
SMILESCC(=O)[O-].[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[Ti+4]
InChIInChI=1S/3C4H9.C2H4O2.Ti/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q3*-1;;+4/p-1
InChIKeyOKMOWAKZLGHMDB-UHFFFAOYSA-M
XLogP3.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)
CID 87992311
butanoate;titanium(4+);acetate
CID 159866524
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713
zinc;hexane;diacetate
CID 174575867
silver;ethanol;acetate
CID 162162273
dialuminum;ethanolate;triacetate
CID 173401507
butanoate;titanium(2+);acetate
CID 87845450
butylphosphanium acetate
CID 18551477
butylphosphanium diacetate
CID 172711940
butanoate;silicon(4+);titanium(4+)
CID 158800899
propanoate;rubidium(1+)
CID 23716263

Frequently Asked Questions

What is the IUPAC name of butane;titanium(4+);acetate?
The IUPAC name of butane;titanium(4+);acetate (CID 161379335) is butane;titanium(4+);acetate.
What is the SMILES notation for butane;titanium(4+);acetate?
The canonical SMILES for butane;titanium(4+);acetate is CC(=O)[O-].[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[Ti+4].
What is the InChIKey of butane;titanium(4+);acetate?
The InChIKey is OKMOWAKZLGHMDB-UHFFFAOYSA-M. The full InChI is InChI=1S/3C4H9.C2H4O2.Ti/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q3*-1;;+4/p-1.
What are the key properties of butane;titanium(4+);acetate?
butane;titanium(4+);acetate has a molecular weight of 278.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;titanium(4+);acetate is sourced from PubChem (CID 161379335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).