1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid

C13H25NO4S — CID 173264422

IUPAC1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid
SMILESC=CCCCCCC(CCC(=O)NCC)S(=O)(=O)O
InChIInChI=1S/C13H25NO4S/c1-3-5-6-7-8-9-12(19(16,17)18)10-11-13(15)14-4-2/h3,12H,1,4-11H2,2H3,(H,14,15)(H,16,17,18)
InChIKeyKPAAGFDDHAQHJC-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.30
Rot. Bonds11

About 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid

1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid (PubChem CID 173264422) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid.

Molecular Properties

Compound Name1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid
PubChem CID173264422
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid
SMILESC=CCCCCCC(CCC(=O)NCC)S(=O)(=O)O
InChIInChI=1S/C13H25NO4S/c1-3-5-6-7-8-9-12(19(16,17)18)10-11-13(15)14-4-2/h3,12H,1,4-11H2,2H3,(H,14,15)(H,16,17,18)
InChIKeyKPAAGFDDHAQHJC-UHFFFAOYSA-N
XLogP2.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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3-(undec-10-enoylamino)propane-1-sulfonic acid
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N-heptan-2-ylhept-6-enamide
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docosane-11-sulfonic acid
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octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
ethyl tricosa-1,22-diene-12-sulfonate
CID 101474385
non-8-en-2-ylcarbamic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid?
The IUPAC name of 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid (CID 173264422) is 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid.
What is the SMILES notation for 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid?
The canonical SMILES for 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid is C=CCCCCCC(CCC(=O)NCC)S(=O)(=O)O.
What is the InChIKey of 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid?
The InChIKey is KPAAGFDDHAQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-3-5-6-7-8-9-12(19(16,17)18)10-11-13(15)14-4-2/h3,12H,1,4-11H2,2H3,(H,14,15)(H,16,17,18).
What are the key properties of 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid?
1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid has a molecular weight of 291.41 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid is sourced from PubChem (CID 173264422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).