1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

C40H62N8O12 — CID 87157374

IUPAC1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILESCCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OC(C)OCCCCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OC(C)OCC
InChIInChI=1S/C40H62N8O12/c1-11-53-29(3)57-33(49)15-19-37(7,25-41)45-47-39(9,27-43)21-17-35(51)59-31(5)55-23-13-14-24-56-32(6)60-36(52)18-22-40(10,28-44)48-46-38(8,26-42)20-16-34(50)58-30(4)54-12-2/h29-32H,11-24H2,1-10H3/b47-45+,48-46+
InChIKeyJUHBEULULAJRHE-MLGMXDONSA-N
MW846.98 g/mol
LogP6.58
Rot. Bonds31

About 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (PubChem CID 87157374) has the molecular formula C40H62N8O12 and a molecular weight of 846.98 g/mol. Its IUPAC name is 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.

Molecular Properties

Compound Name1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
PubChem CID87157374
Molecular FormulaC40H62N8O12
Molecular Weight846.98 g/mol
Exact Mass846.45
IUPAC Name1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILESCCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OC(C)OCCCCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OC(C)OCC
InChIInChI=1S/C40H62N8O12/c1-11-53-29(3)57-33(49)15-19-37(7,25-41)45-47-39(9,27-43)21-17-35(51)59-31(5)55-23-13-14-24-56-32(6)60-36(52)18-22-40(10,28-44)48-46-38(8,26-42)20-16-34(50)58-30(4)54-12-2/h29-32H,11-24H2,1-10H3/b47-45+,48-46+
InChIKeyJUHBEULULAJRHE-MLGMXDONSA-N
XLogP6.58
TPSA286.72 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.98
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate with MolForge

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Related Compounds

4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid
CID 59010813
1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate
CID 88884330
bis(1-ethoxyethyl) decanedioate
CID 87368848
4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid
CID 59010825
11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
CID 101449034
3-[chloro(dimethyl)silyl]propyl 4-[[5-[3-[chloro(dimethyl)silyl]propoxy]-2-cyano-5-hydroxypentan-2-yl]diazenyl]-4-cyanopentanoate
CID 59772181
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 101485397
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
1-ethoxyethyl 6-methyl-5-oxohept-6-enoate
CID 23553998
4-cyano-4-[(2-cyano-5-oxohexan-2-yl)diazenyl]pentanamide
CID 167208165
2-[[1-(1-ethoxyethoxy)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanoic acid
CID 59010826

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The IUPAC name of 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (CID 87157374) is 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.
What is the SMILES notation for 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The canonical SMILES for 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is CCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OC(C)OCCCCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)OC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The InChIKey is JUHBEULULAJRHE-MLGMXDONSA-N. The full InChI is InChI=1S/C40H62N8O12/c1-11-53-29(3)57-33(49)15-19-37(7,25-41)45-47-39(9,27-43)21-17-35(51)59-31(5)55-23-13-14-24-56-32(6)60-36(52)18-22-40(10,28-44)48-46-38(8,26-42)20-16-34(50)58-30(4)54-12-2/h29-32H,11-24H2,1-10H3/b47-45+,48-46+.
What are the key properties of 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate has a molecular weight of 846.98 g/mol, XLogP of 6.58, 31 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is sourced from PubChem (CID 87157374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).