zinc;7,7-dimethyloctanoic acid;bis(octane)

C26H54O2Zn — CID 174774479

IUPACzinc;7,7-dimethyloctanoic acid;bis(octane)
SMILESCC(C)(C)CCCCCC(=O)O.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Zn+2]
InChIInChI=1S/C10H20O2.2C8H17.Zn/c1-10(2,3)8-6-4-5-7-9(11)12;2*1-3-5-7-8-6-4-2;/h4-8H2,1-3H3,(H,11,12);2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyCOLCDPVEZUBGLI-UHFFFAOYSA-N
MW464.11 g/mol
LogP9.43
Rot. Bonds15

About zinc;7,7-dimethyloctanoic acid;bis(octane)

zinc;7,7-dimethyloctanoic acid;bis(octane) (PubChem CID 174774479) has the molecular formula C26H54O2Zn and a molecular weight of 464.11 g/mol. Its IUPAC name is zinc;7,7-dimethyloctanoic acid;bis(octane).

Molecular Properties

Compound Namezinc;7,7-dimethyloctanoic acid;bis(octane)
PubChem CID174774479
Molecular FormulaC26H54O2Zn
Molecular Weight464.11 g/mol
Exact Mass462.34
IUPAC Namezinc;7,7-dimethyloctanoic acid;bis(octane)
SMILESCC(C)(C)CCCCCC(=O)O.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Zn+2]
InChIInChI=1S/C10H20O2.2C8H17.Zn/c1-10(2,3)8-6-4-5-7-9(11)12;2*1-3-5-7-8-6-4-2;/h4-8H2,1-3H3,(H,11,12);2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyCOLCDPVEZUBGLI-UHFFFAOYSA-N
XLogP9.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.11
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
butane;dodecanoic acid;silver
CID 158125480
dizinc bis(octadecanoic acid)
CID 175692946
7-hydroxy-7-methyldodecanoic acid
CID 21420590
lithium;octanoic acid;propane
CID 157175729

Frequently Asked Questions

What is the IUPAC name of zinc;7,7-dimethyloctanoic acid;bis(octane)?
The IUPAC name of zinc;7,7-dimethyloctanoic acid;bis(octane) (CID 174774479) is zinc;7,7-dimethyloctanoic acid;bis(octane).
What is the SMILES notation for zinc;7,7-dimethyloctanoic acid;bis(octane)?
The canonical SMILES for zinc;7,7-dimethyloctanoic acid;bis(octane) is CC(C)(C)CCCCCC(=O)O.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Zn+2].
What is the InChIKey of zinc;7,7-dimethyloctanoic acid;bis(octane)?
The InChIKey is COLCDPVEZUBGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.2C8H17.Zn/c1-10(2,3)8-6-4-5-7-9(11)12;2*1-3-5-7-8-6-4-2;/h4-8H2,1-3H3,(H,11,12);2*1,3-8H2,2H3;/q;2*-1;+2.
What are the key properties of zinc;7,7-dimethyloctanoic acid;bis(octane)?
zinc;7,7-dimethyloctanoic acid;bis(octane) has a molecular weight of 464.11 g/mol, XLogP of 9.43, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;7,7-dimethyloctanoic acid;bis(octane) is sourced from PubChem (CID 174774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).