dizinc bis(octadecanoic acid)

C36H72O4Zn2+4 — CID 175692946

IUPACdizinc bis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn+2].[Zn+2]
InChIInChI=1S/2C18H36O2.2Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;/q;;2*+2
InChIKeyWTWQCBAKIQCQKH-UHFFFAOYSA-N
MW699.75 g/mol
LogP12.66
Rot. Bonds32

About dizinc bis(octadecanoic acid)

dizinc bis(octadecanoic acid) (PubChem CID 175692946) has the molecular formula C36H72O4Zn2+4 and a molecular weight of 699.75 g/mol. Its IUPAC name is dizinc bis(octadecanoic acid).

Molecular Properties

Compound Namedizinc bis(octadecanoic acid)
PubChem CID175692946
Molecular FormulaC36H72O4Zn2+4
Molecular Weight699.75 g/mol
Exact Mass696.40
IUPAC Namedizinc bis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn+2].[Zn+2]
InChIInChI=1S/2C18H36O2.2Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;/q;;2*+2
InChIKeyWTWQCBAKIQCQKH-UHFFFAOYSA-N
XLogP12.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 512.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc;hexadecanoic acid;oxygen(2-)
CID 161292069
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
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 dizinc bis(octadecanoic acid)?
The IUPAC name of dizinc bis(octadecanoic acid) (CID 175692946) is dizinc bis(octadecanoic acid).
What is the SMILES notation for dizinc bis(octadecanoic acid)?
The canonical SMILES for dizinc bis(octadecanoic acid) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Zn+2].[Zn+2].
What is the InChIKey of dizinc bis(octadecanoic acid)?
The InChIKey is WTWQCBAKIQCQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.2Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;/q;;2*+2.
What are the key properties of dizinc bis(octadecanoic acid)?
dizinc bis(octadecanoic acid) has a molecular weight of 699.75 g/mol, XLogP of 12.66, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc bis(octadecanoic acid) is sourced from PubChem (CID 175692946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).