bis(dodecanoic acid);bis(propan-2-ol);zirconium

C30H64O6Zr — CID 158995387

IUPACbis(dodecanoic acid);bis(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.[Zr]
InChIInChI=1S/2C12H24O2.2C3H8O.Zr/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3(2)4;/h2*2-11H2,1H3,(H,13,14);2*3-4H,1-2H3;
InChIKeyDHCCUQUUBBOBKY-UHFFFAOYSA-N
MW612.06 g/mol
LogP8.76
Rot. Bonds20

About bis(dodecanoic acid);bis(propan-2-ol);zirconium

bis(dodecanoic acid);bis(propan-2-ol);zirconium (PubChem CID 158995387) has the molecular formula C30H64O6Zr and a molecular weight of 612.06 g/mol. Its IUPAC name is bis(dodecanoic acid);bis(propan-2-ol);zirconium.

Molecular Properties

Compound Namebis(dodecanoic acid);bis(propan-2-ol);zirconium
PubChem CID158995387
Molecular FormulaC30H64O6Zr
Molecular Weight612.06 g/mol
Exact Mass610.37
IUPAC Namebis(dodecanoic acid);bis(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.[Zr]
InChIInChI=1S/2C12H24O2.2C3H8O.Zr/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3(2)4;/h2*2-11H2,1H3,(H,13,14);2*3-4H,1-2H3;
InChIKeyDHCCUQUUBBOBKY-UHFFFAOYSA-N
XLogP8.76
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.06
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23104810
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CID 159479410
hexakis(octadecanoic acid);zinc;zirconium
CID 138753420
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of bis(dodecanoic acid);bis(propan-2-ol);zirconium?
The IUPAC name of bis(dodecanoic acid);bis(propan-2-ol);zirconium (CID 158995387) is bis(dodecanoic acid);bis(propan-2-ol);zirconium.
What is the SMILES notation for bis(dodecanoic acid);bis(propan-2-ol);zirconium?
The canonical SMILES for bis(dodecanoic acid);bis(propan-2-ol);zirconium is CC(C)O.CC(C)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.[Zr].
What is the InChIKey of bis(dodecanoic acid);bis(propan-2-ol);zirconium?
The InChIKey is DHCCUQUUBBOBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24O2.2C3H8O.Zr/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3(2)4;/h2*2-11H2,1H3,(H,13,14);2*3-4H,1-2H3;.
What are the key properties of bis(dodecanoic acid);bis(propan-2-ol);zirconium?
bis(dodecanoic acid);bis(propan-2-ol);zirconium has a molecular weight of 612.06 g/mol, XLogP of 8.76, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodecanoic acid);bis(propan-2-ol);zirconium is sourced from PubChem (CID 158995387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).