4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid

C16H24N4O5 — CID 59010813

IUPAC4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid
SMILESCCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O
InChIInChI=1S/C16H24N4O5/c1-5-24-12(2)25-14(23)7-9-16(4,11-18)20-19-15(3,10-17)8-6-13(21)22/h12H,5-9H2,1-4H3,(H,21,22)/b20-19+
InChIKeyQJAKCEDWVWRBSO-FMQUCBEESA-N
MW352.39 g/mol
LogP2.57
Rot. Bonds11

About 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid

4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid (PubChem CID 59010813) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid.

Molecular Properties

Compound Name4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid
PubChem CID59010813
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid
SMILESCCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O
InChIInChI=1S/C16H24N4O5/c1-5-24-12(2)25-14(23)7-9-16(4,11-18)20-19-15(3,10-17)8-6-13(21)22/h12H,5-9H2,1-4H3,(H,21,22)/b20-19+
InChIKeyQJAKCEDWVWRBSO-FMQUCBEESA-N
XLogP2.57
TPSA145.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid?
The IUPAC name of 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid (CID 59010813) is 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid.
What is the SMILES notation for 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid?
The canonical SMILES for 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid is CCOC(C)OC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid?
The InChIKey is QJAKCEDWVWRBSO-FMQUCBEESA-N. The full InChI is InChI=1S/C16H24N4O5/c1-5-24-12(2)25-14(23)7-9-16(4,11-18)20-19-15(3,10-17)8-6-13(21)22/h12H,5-9H2,1-4H3,(H,21,22)/b20-19+.
What are the key properties of 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid?
4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid is sourced from PubChem (CID 59010813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).