bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)

C20H38O10Ti — CID 159819746

IUPACbis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)
SMILESCCCC(=O)OCC(=O)[O-].CCCC(=O)OCC(=O)[O-].CCCCO.CCCCO.[Ti+2]
InChIInChI=1S/2C6H10O4.2C4H10O.Ti/c2*1-2-3-6(9)10-4-5(7)8;2*1-2-3-4-5;/h2*2-4H2,1H3,(H,7,8);2*5H,2-4H2,1H3;/q;;;;+2/p-2
InChIKeyJZFIPSUBZLUVKB-UHFFFAOYSA-L
MW486.38 g/mol
LogP-0.29
Rot. Bonds12

About bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)

bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+) (PubChem CID 159819746) has the molecular formula C20H38O10Ti and a molecular weight of 486.38 g/mol. Its IUPAC name is bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+).

Molecular Properties

Compound Namebis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)
PubChem CID159819746
Molecular FormulaC20H38O10Ti
Molecular Weight486.38 g/mol
Exact Mass486.19
IUPAC Namebis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)
SMILESCCCC(=O)OCC(=O)[O-].CCCC(=O)OCC(=O)[O-].CCCCO.CCCCO.[Ti+2]
InChIInChI=1S/2C6H10O4.2C4H10O.Ti/c2*1-2-3-6(9)10-4-5(7)8;2*1-2-3-4-5;/h2*2-4H2,1H3,(H,7,8);2*5H,2-4H2,1H3;/q;;;;+2/p-2
InChIKeyJZFIPSUBZLUVKB-UHFFFAOYSA-L
XLogP-0.29
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

butanoate;bis(butan-1-ol);titanium(2+)
CID 162313581
butan-1-ol;ethyl butanoate;methane
CID 159268978
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093
propyl butanoate;tridecane-1,13-diol
CID 175114899
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
acetyl butanoate;butan-1-ol;zirconium(3+)
CID 87227894
pentyl butanoate
CID 10890
(2-amino-2-oxoethyl) pentanoate
CID 142660312
pentadecyl butanoate
CID 560582
butan-1-ol;ethyl propanoate
CID 157384460
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
CID 161369205
CID 161369205

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)?
The IUPAC name of bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+) (CID 159819746) is bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+).
What is the SMILES notation for bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)?
The canonical SMILES for bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+) is CCCC(=O)OCC(=O)[O-].CCCC(=O)OCC(=O)[O-].CCCCO.CCCCO.[Ti+2].
What is the InChIKey of bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)?
The InChIKey is JZFIPSUBZLUVKB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O4.2C4H10O.Ti/c2*1-2-3-6(9)10-4-5(7)8;2*1-2-3-4-5;/h2*2-4H2,1H3,(H,7,8);2*5H,2-4H2,1H3;/q;;;;+2/p-2.
What are the key properties of bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)?
bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+) has a molecular weight of 486.38 g/mol, XLogP of -0.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+) is sourced from PubChem (CID 159819746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).