octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

C23H35NO4S — CID 20771773

IUPACoctyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3/b19-15+,22-18-
InChIKeyLBNUXTQQOXBRAR-QTAZYSQYSA-N
MW421.60 g/mol
LogP5.10
Rot. Bonds14

About octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 20771773) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
PubChem CID20771773
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Nameoctyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3/b19-15+,22-18-
InChIKeyLBNUXTQQOXBRAR-QTAZYSQYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (CID 20771773) is octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is LBNUXTQQOXBRAR-QTAZYSQYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21/h11-13,15-19H,4-10,14,20H2,1-3H3/b19-15+,22-18-.
What are the key properties of octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 421.60 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 20771773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).