(3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione

C22H28N2O5 — CID 6436206

IUPAC(3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=C2\C(=O)N(O)[C@@H](C)C(=O)N2O)cc1
InChIInChI=1S/C22H28N2O5/c1-15(2)6-5-7-16(3)12-13-29-19-10-8-18(9-11-19)14-20-22(26)23(27)17(4)21(25)24(20)28/h6,8-12,14,17,27-28H,5,7,13H2,1-4H3/b16-12+,20-14+/t17-/m0/s1
InChIKeyJIGPABZIAJWQNM-MSODBRDKSA-N
MW400.48 g/mol
LogP3.94
Rot. Bonds7

About (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione

(3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione (PubChem CID 6436206) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione
PubChem CID6436206
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=C2\C(=O)N(O)[C@@H](C)C(=O)N2O)cc1
InChIInChI=1S/C22H28N2O5/c1-15(2)6-5-7-16(3)12-13-29-19-10-8-18(9-11-19)14-20-22(26)23(27)17(4)21(25)24(20)28/h6,8-12,14,17,27-28H,5,7,13H2,1-4H3/b16-12+,20-14+/t17-/m0/s1
InChIKeyJIGPABZIAJWQNM-MSODBRDKSA-N
XLogP3.94
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione?
The IUPAC name of (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione (CID 6436206) is (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione is CC(C)=CCC/C(C)=C/COc1ccc(/C=C2\C(=O)N(O)[C@@H](C)C(=O)N2O)cc1.
What is the InChIKey of (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione?
The InChIKey is JIGPABZIAJWQNM-MSODBRDKSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15(2)6-5-7-16(3)12-13-29-19-10-8-18(9-11-19)14-20-22(26)23(27)17(4)21(25)24(20)28/h6,8-12,14,17,27-28H,5,7,13H2,1-4H3/b16-12+,20-14+/t17-/m0/s1.
What are the key properties of (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione?
(3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione has a molecular weight of 400.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 6436206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).