but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate

C26H34N2O6 — CID 123890274

IUPACbut-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate
SMILESC=CCCC=CC(Cc1cc(O)cc(O)c1C(=O)OCCC=C)=NOCC(=O)N1CCCCC1
InChIInChI=1S/C26H34N2O6/c1-3-5-7-9-12-21(27-34-19-24(31)28-13-10-8-11-14-28)16-20-17-22(29)18-23(30)25(20)26(32)33-15-6-4-2/h3-4,9,12,17-18,29-30H,1-2,5-8,10-11,13-16,19H2
InChIKeyGLRIXYBSLRGRLZ-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.28
Rot. Bonds13

About but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate

but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate (PubChem CID 123890274) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate.

Molecular Properties

Compound Namebut-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate
PubChem CID123890274
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Namebut-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate
SMILESC=CCCC=CC(Cc1cc(O)cc(O)c1C(=O)OCCC=C)=NOCC(=O)N1CCCCC1
InChIInChI=1S/C26H34N2O6/c1-3-5-7-9-12-21(27-34-19-24(31)28-13-10-8-11-14-28)16-20-17-22(29)18-23(30)25(20)26(32)33-15-6-4-2/h3-4,9,12,17-18,29-30H,1-2,5-8,10-11,13-16,19H2
InChIKeyGLRIXYBSLRGRLZ-UHFFFAOYSA-N
XLogP4.28
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate
CID 172967361
2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate
CID 173382289
2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate
CID 91221353
(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
CID 90335627
(2-oxo-2-piperidin-1-ylethyl) 2,4-dihydroxybenzoate
CID 2537018
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
2-[1-(1-benzofuran-2-yl)ethylideneamino]oxy-1-pyrrolidin-1-ylethanone
CID 5136485
1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
CID 56692418
ethane;1-piperidin-1-ylpent-4-en-1-one
CID 144506821
(6E,10E,12Z)-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421887
16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 76781934
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate?
The IUPAC name of but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate (CID 123890274) is but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate.
What is the SMILES notation for but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate?
The canonical SMILES for but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate is C=CCCC=CC(Cc1cc(O)cc(O)c1C(=O)OCCC=C)=NOCC(=O)N1CCCCC1.
What is the InChIKey of but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate?
The InChIKey is GLRIXYBSLRGRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-3-5-7-9-12-21(27-34-19-24(31)28-13-10-8-11-14-28)16-20-17-22(29)18-23(30)25(20)26(32)33-15-6-4-2/h3-4,9,12,17-18,29-30H,1-2,5-8,10-11,13-16,19H2.
What are the key properties of but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate?
but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate has a molecular weight of 470.57 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate is sourced from PubChem (CID 123890274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).