[2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane

C23H35NO5 — CID 142469305

IUPAC[2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane
SMILESCC.CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1cc(O)c(O)cc1C
InChIInChI=1S/C21H29NO5.C2H6/c1-14(2)6-5-7-15(3)10-21(26)27-13-20(25)22-9-8-17-12-19(24)18(23)11-16(17)4;1-2/h6,10-12,23-24H,5,7-9,13H2,1-4H3,(H,22,25);1-2H3/b15-10+;
InChIKeyCECQUEDICTYLSD-GYVLLFFHSA-N
MW405.54 g/mol
LogP4.33
Rot. Bonds9

About [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane

[2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane (PubChem CID 142469305) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane.

Molecular Properties

Compound Name[2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane
PubChem CID142469305
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name[2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane
SMILESCC.CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1cc(O)c(O)cc1C
InChIInChI=1S/C21H29NO5.C2H6/c1-14(2)6-5-7-15(3)10-21(26)27-13-20(25)22-9-8-17-12-19(24)18(23)11-16(17)4;1-2/h6,10-12,23-24H,5,7-9,13H2,1-4H3,(H,22,25);1-2H3/b15-10+;
InChIKeyCECQUEDICTYLSD-GYVLLFFHSA-N
XLogP4.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 135373343
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
CID 8760100
[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium
CID 118183203
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 137492210
(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275325
nitroso 3,7-dimethylocta-2,6-dienoate
CID 91296458
N-[2-(2,4-dimethylphenyl)ethyl]-4-oxopentanamide
CID 115176935

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane?
The IUPAC name of [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane (CID 142469305) is [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane.
What is the SMILES notation for [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane?
The canonical SMILES for [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane is CC.CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1cc(O)c(O)cc1C.
What is the InChIKey of [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane?
The InChIKey is CECQUEDICTYLSD-GYVLLFFHSA-N. The full InChI is InChI=1S/C21H29NO5.C2H6/c1-14(2)6-5-7-15(3)10-21(26)27-13-20(25)22-9-8-17-12-19(24)18(23)11-16(17)4;1-2/h6,10-12,23-24H,5,7-9,13H2,1-4H3,(H,22,25);1-2H3/b15-10+;.
What are the key properties of [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane?
[2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane has a molecular weight of 405.54 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane is sourced from PubChem (CID 142469305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).