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

C23H35NO4S — CID 58175116

IUPAC2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35NO4S/c1-5-9-14-20(6-2)19-28-23(25)22(17-13-18-24(7-3)8-4)29(26,27)21-15-11-10-12-16-21/h10-13,15-18,20H,5-9,14,19H2,1-4H3/b18-13+,22-17+
InChIKeyOUOPCMURMJRIKH-JWRHMULSSA-N
MW421.60 g/mol
LogP4.96
Rot. Bonds13

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

2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 58175116) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Name2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
PubChem CID58175116
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Name2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35NO4S/c1-5-9-14-20(6-2)19-28-23(25)22(17-13-18-24(7-3)8-4)29(26,27)21-15-11-10-12-16-21/h10-13,15-18,20H,5-9,14,19H2,1-4H3/b18-13+,22-17+
InChIKeyOUOPCMURMJRIKH-JWRHMULSSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
CID 164975825
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 162007808
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (CID 58175116) is 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is CCCCC(CC)COC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is OUOPCMURMJRIKH-JWRHMULSSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-5-9-14-20(6-2)19-28-23(25)22(17-13-18-24(7-3)8-4)29(26,27)21-15-11-10-12-16-21/h10-13,15-18,20H,5-9,14,19H2,1-4H3/b18-13+,22-17+.
What are the key properties of 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 421.60 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 58175116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).