6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc

C20H40O4Zn — CID 56844104

IUPAC6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
SMILESCC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.[Zn]
InChIInChI=1S/C11H22O2.C9H18O2.Zn/c1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);
InChIKeyXLJFROBAZONGPW-UHFFFAOYSA-N
MW409.93 g/mol
LogP6.13
Rot. Bonds10

About 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc

6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc (PubChem CID 56844104) has the molecular formula C20H40O4Zn and a molecular weight of 409.93 g/mol. Its IUPAC name is 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc.

Molecular Properties

Compound Name6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
PubChem CID56844104
Molecular FormulaC20H40O4Zn
Molecular Weight409.93 g/mol
Exact Mass408.22
IUPAC Name6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
SMILESCC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.[Zn]
InChIInChI=1S/C11H22O2.C9H18O2.Zn/c1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);
InChIKeyXLJFROBAZONGPW-UHFFFAOYSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.93
LogP ≤ 56.13
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

cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338
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
calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
CID 172688261
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc?
The IUPAC name of 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc (CID 56844104) is 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc.
What is the SMILES notation for 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc?
The canonical SMILES for 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc is CC(C)(C)CCCCC(=O)O.CC(C)(C)CCCCCCC(=O)O.[Zn].
What is the InChIKey of 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc?
The InChIKey is XLJFROBAZONGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C9H18O2.Zn/c1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);.
What are the key properties of 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc?
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc has a molecular weight of 409.93 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc is sourced from PubChem (CID 56844104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).