1-butoxyoctane;sulfuric acid;zinc

C12H28O5SZn — CID 175286221

IUPAC1-butoxyoctane;sulfuric acid;zinc
SMILESCCCCCCCCOCCCC.O=S(=O)(O)O.[Zn]
InChIInChI=1S/C12H26O.H2O4S.Zn/c1-3-5-7-8-9-10-12-13-11-6-4-2;1-5(2,3)4;/h3-12H2,1-2H3;(H2,1,2,3,4);
InChIKeyLCLLCHZFUOARMI-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.51
Rot. Bonds10

About 1-butoxyoctane;sulfuric acid;zinc

1-butoxyoctane;sulfuric acid;zinc (PubChem CID 175286221) has the molecular formula C12H28O5SZn and a molecular weight of 349.81 g/mol. Its IUPAC name is 1-butoxyoctane;sulfuric acid;zinc.

Molecular Properties

Compound Name1-butoxyoctane;sulfuric acid;zinc
PubChem CID175286221
Molecular FormulaC12H28O5SZn
Molecular Weight349.81 g/mol
Exact Mass348.09
IUPAC Name1-butoxyoctane;sulfuric acid;zinc
SMILESCCCCCCCCOCCCC.O=S(=O)(O)O.[Zn]
InChIInChI=1S/C12H26O.H2O4S.Zn/c1-3-5-7-8-9-10-12-13-11-6-4-2;1-5(2,3)4;/h3-12H2,1-2H3;(H2,1,2,3,4);
InChIKeyLCLLCHZFUOARMI-UHFFFAOYSA-N
XLogP3.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxyoctane;sulfuric acid;zinc?
The IUPAC name of 1-butoxyoctane;sulfuric acid;zinc (CID 175286221) is 1-butoxyoctane;sulfuric acid;zinc.
What is the SMILES notation for 1-butoxyoctane;sulfuric acid;zinc?
The canonical SMILES for 1-butoxyoctane;sulfuric acid;zinc is CCCCCCCCOCCCC.O=S(=O)(O)O.[Zn].
What is the InChIKey of 1-butoxyoctane;sulfuric acid;zinc?
The InChIKey is LCLLCHZFUOARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.H2O4S.Zn/c1-3-5-7-8-9-10-12-13-11-6-4-2;1-5(2,3)4;/h3-12H2,1-2H3;(H2,1,2,3,4);.
What are the key properties of 1-butoxyoctane;sulfuric acid;zinc?
1-butoxyoctane;sulfuric acid;zinc has a molecular weight of 349.81 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyoctane;sulfuric acid;zinc is sourced from PubChem (CID 175286221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).