[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate

C20H27NO5 — CID 135373343

IUPAC[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H27NO5/c1-14(2)5-4-6-15(3)11-20(25)26-13-19(24)21-10-9-16-7-8-17(22)18(23)12-16/h5,7-8,11-12,22-23H,4,6,9-10,13H2,1-3H3,(H,21,24)/b15-11+
InChIKeyOLVHUEOXVPABGE-RVDMUPIBSA-N
MW361.44 g/mol
LogP2.99
Rot. Bonds9

About [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate

[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 135373343) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID135373343
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H27NO5/c1-14(2)5-4-6-15(3)11-20(25)26-13-19(24)21-10-9-16-7-8-17(22)18(23)12-16/h5,7-8,11-12,22-23H,4,6,9-10,13H2,1-3H3,(H,21,24)/b15-11+
InChIKeyOLVHUEOXVPABGE-RVDMUPIBSA-N
XLogP2.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.99
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-(4,5-dihydroxy-2-methylphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate;ethane
CID 142469305
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
CID 8760100
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate
CID 70493961
(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275320
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate (CID 135373343) is [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate is CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is OLVHUEOXVPABGE-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14(2)5-4-6-15(3)11-20(25)26-13-19(24)21-10-9-16-7-8-17(22)18(23)12-16/h5,7-8,11-12,22-23H,4,6,9-10,13H2,1-3H3,(H,21,24)/b15-11+.
What are the key properties of [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate?
[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 361.44 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 135373343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).