[(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate

C14H26O5S — CID 161062865

IUPAC[(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate
SMILESCCCCC(C/C=C/CCCCC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C14H26O5S/c1-3-4-11-14(19-20(16,17)18)12-9-7-5-6-8-10-13(2)15/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,16,17,18)/b9-7+
InChIKeyWBCSWRKZXBRQIU-VQHVLOKHSA-N
MW306.42 g/mol
LogP3.46
Rot. Bonds12

About [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate

[(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate (PubChem CID 161062865) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate
PubChem CID161062865
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Name[(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate
SMILESCCCCC(C/C=C/CCCCC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C14H26O5S/c1-3-4-11-14(19-20(16,17)18)12-9-7-5-6-8-10-13(2)15/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,16,17,18)/b9-7+
InChIKeyWBCSWRKZXBRQIU-VQHVLOKHSA-N
XLogP3.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl [(4Z)-8-oxocyclooct-4-en-1-yl] sulfate
CID 10729215

Frequently Asked Questions

What is the IUPAC name of [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate?
The IUPAC name of [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate (CID 161062865) is [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate.
What is the SMILES notation for [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate?
The canonical SMILES for [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate is CCCCC(C/C=C/CCCCC(C)=O)OS(=O)(=O)O.
What is the InChIKey of [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate?
The InChIKey is WBCSWRKZXBRQIU-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H26O5S/c1-3-4-11-14(19-20(16,17)18)12-9-7-5-6-8-10-13(2)15/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,16,17,18)/b9-7+.
What are the key properties of [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate?
[(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate has a molecular weight of 306.42 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-13-oxotetradec-7-en-5-yl] hydrogen sulfate is sourced from PubChem (CID 161062865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).