bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate

C23H44O8Ti2+2 — CID 160993986

IUPACbis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate
SMILESCC(=O)[O-].CC(C)O.CC(C)O.CCCCO.CCCCO.O=C([O-])c1ccccc1.[Ti+2].[Ti+2]
InChIInChI=1S/C7H6O2.2C4H10O.2C3H8O.C2H4O2.2Ti/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4-5;2*1-3(2)4;1-2(3)4;;/h1-5H,(H,8,9);2*5H,2-4H2,1H3;2*3-4H,1-2H3;1H3,(H,3,4);;/q;;;;;;2*+2/p-2
InChIKeyAFJJTVZKWTZHAI-UHFFFAOYSA-L
MW544.33 g/mol
LogP1.13
Rot. Bonds5

About bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate

bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate (PubChem CID 160993986) has the molecular formula C23H44O8Ti2+2 and a molecular weight of 544.33 g/mol. Its IUPAC name is bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate.

Molecular Properties

Compound Namebis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate
PubChem CID160993986
Molecular FormulaC23H44O8Ti2+2
Molecular Weight544.33 g/mol
Exact Mass544.20
IUPAC Namebis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate
SMILESCC(=O)[O-].CC(C)O.CC(C)O.CCCCO.CCCCO.O=C([O-])c1ccccc1.[Ti+2].[Ti+2]
InChIInChI=1S/C7H6O2.2C4H10O.2C3H8O.C2H4O2.2Ti/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4-5;2*1-3(2)4;1-2(3)4;;/h1-5H,(H,8,9);2*5H,2-4H2,1H3;2*3-4H,1-2H3;1H3,(H,3,4);;/q;;;;;;2*+2/p-2
InChIKeyAFJJTVZKWTZHAI-UHFFFAOYSA-L
XLogP1.13
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.33
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate?
The IUPAC name of bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate (CID 160993986) is bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate.
What is the SMILES notation for bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate?
The canonical SMILES for bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate is CC(=O)[O-].CC(C)O.CC(C)O.CCCCO.CCCCO.O=C([O-])c1ccccc1.[Ti+2].[Ti+2].
What is the InChIKey of bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate?
The InChIKey is AFJJTVZKWTZHAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O2.2C4H10O.2C3H8O.C2H4O2.2Ti/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4-5;2*1-3(2)4;1-2(3)4;;/h1-5H,(H,8,9);2*5H,2-4H2,1H3;2*3-4H,1-2H3;1H3,(H,3,4);;/q;;;;;;2*+2/p-2.
What are the key properties of bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate?
bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate has a molecular weight of 544.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);bis(propan-2-ol);bis(titanium(2+));acetate;benzoate is sourced from PubChem (CID 160993986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).