dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate

C24H45O15Zr-5 — CID 162280682

IUPACdioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate
SMILESCC(C)C(=O)O.CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].O.O=[Zr]=O
InChIInChI=1S/6C4H8O2.H2O.2O.Zr/c6*1-3(2)4(5)6;;;;/h6*3H,1-2H3,(H,5,6);1H2;;;/p-5
InChIKeyGUSZUKYUCJDBCQ-UHFFFAOYSA-I
MW664.83 g/mol
LogP-3.38
Rot. Bonds6

About dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate

dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate (PubChem CID 162280682) has the molecular formula C24H45O15Zr-5 and a molecular weight of 664.83 g/mol. Its IUPAC name is dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate.

Molecular Properties

Compound Namedioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate
PubChem CID162280682
Molecular FormulaC24H45O15Zr-5
Molecular Weight664.83 g/mol
Exact Mass663.18
IUPAC Namedioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate
SMILESCC(C)C(=O)O.CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].O.O=[Zr]=O
InChIInChI=1S/6C4H8O2.H2O.2O.Zr/c6*1-3(2)4(5)6;;;;/h6*3H,1-2H3,(H,5,6);1H2;;;/p-5
InChIKeyGUSZUKYUCJDBCQ-UHFFFAOYSA-I
XLogP-3.38
TPSA303.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 5-3.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

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tris(2-methylpropanoate);thallium(3+)
CID 173444614
dilithium bis(2-methylpropanoate)
CID 86626069
2-methylpropanoic acid
CID 173073412
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CID 173068323
2-methylpropanoic acid;ruthenium
CID 88674751
cerium;tris(2-methylpropanoic acid)
CID 153360547
methanol;2-methylpropanoic acid
CID 159214919
CID 161404788
CID 161404788
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602

Frequently Asked Questions

What is the IUPAC name of dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate?
The IUPAC name of dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate (CID 162280682) is dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate.
What is the SMILES notation for dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate?
The canonical SMILES for dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate is CC(C)C(=O)O.CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(=O)[O-].O.O=[Zr]=O.
What is the InChIKey of dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate?
The InChIKey is GUSZUKYUCJDBCQ-UHFFFAOYSA-I. The full InChI is InChI=1S/6C4H8O2.H2O.2O.Zr/c6*1-3(2)4(5)6;;;;/h6*3H,1-2H3,(H,5,6);1H2;;;/p-5.
What are the key properties of dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate?
dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate has a molecular weight of 664.83 g/mol, XLogP of -3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate is sourced from PubChem (CID 162280682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).