(5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid

C14H23NO5S — CID 159062389

IUPAC(5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid
SMILESCCN(/C=C/C=C(\C(C)=O)C(=O)CCCS(=O)(=O)O)CC
InChIInChI=1S/C14H23NO5S/c1-4-15(5-2)10-6-8-13(12(3)16)14(17)9-7-11-21(18,19)20/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,18,19,20)/b10-6+,13-8+
InChIKeyLLRIWGLLQMWZBP-FPGCMKNTSA-N
MW317.41 g/mol
LogP1.59
Rot. Bonds10

About (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid

(5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid (PubChem CID 159062389) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid.

Molecular Properties

Compound Name(5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid
PubChem CID159062389
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name(5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid
SMILESCCN(/C=C/C=C(\C(C)=O)C(=O)CCCS(=O)(=O)O)CC
InChIInChI=1S/C14H23NO5S/c1-4-15(5-2)10-6-8-13(12(3)16)14(17)9-7-11-21(18,19)20/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,18,19,20)/b10-6+,13-8+
InChIKeyLLRIWGLLQMWZBP-FPGCMKNTSA-N
XLogP1.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid?
The IUPAC name of (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid (CID 159062389) is (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid.
What is the SMILES notation for (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid?
The canonical SMILES for (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid is CCN(/C=C/C=C(\C(C)=O)C(=O)CCCS(=O)(=O)O)CC.
What is the InChIKey of (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid?
The InChIKey is LLRIWGLLQMWZBP-FPGCMKNTSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-4-15(5-2)10-6-8-13(12(3)16)14(17)9-7-11-21(18,19)20/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,18,19,20)/b10-6+,13-8+.
What are the key properties of (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid?
(5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid has a molecular weight of 317.41 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-5-acetyl-8-(diethylamino)-4-oxoocta-5,7-diene-1-sulfonic acid is sourced from PubChem (CID 159062389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).