propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate

C18H28N4O4 — CID 101276005

IUPACpropyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate
SMILESCCCOC(=O)CC(CCC#N)/N=N/C(CCC#N)CC(=O)OCCC
InChIInChI=1S/C18H28N4O4/c1-3-11-25-17(23)13-15(7-5-9-19)21-22-16(8-6-10-20)14-18(24)26-12-4-2/h15-16H,3-8,11-14H2,1-2H3/b22-21+
InChIKeySRSJBKMMAYDODX-QURGRASLSA-N
MW364.45 g/mol
LogP3.47
Rot. Bonds14

About propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate

propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate (PubChem CID 101276005) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate.

Molecular Properties

Compound Namepropyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate
PubChem CID101276005
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Namepropyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate
SMILESCCCOC(=O)CC(CCC#N)/N=N/C(CCC#N)CC(=O)OCCC
InChIInChI=1S/C18H28N4O4/c1-3-11-25-17(23)13-15(7-5-9-19)21-22-16(8-6-10-20)14-18(24)26-12-4-2/h15-16H,3-8,11-14H2,1-2H3/b22-21+
InChIKeySRSJBKMMAYDODX-QURGRASLSA-N
XLogP3.47
TPSA124.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855
propyl 3-aminobutanoate
CID 43247954
propyl 6-cyano-3,5-dihydroxyhexanoate
CID 87986742
propyl 3-hydroxyhexanoate
CID 14915819
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
CID 131858881
1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
CID 135351884
dipropyl 4,7-dioxodecanedioate
CID 174356334
propyl 3-propoxybutanoate
CID 175273522
propyl 2-amino-2-cyanoacetate
CID 139798964
ethyl (2S)-4-cyano-2-formamidobutanoate
CID 131857866
ethyl 6-cyano-4-methyl-3-oxohexanoate
CID 19902826

Frequently Asked Questions

What is the IUPAC name of propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate?
The IUPAC name of propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate (CID 101276005) is propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate.
What is the SMILES notation for propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate?
The canonical SMILES for propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate is CCCOC(=O)CC(CCC#N)/N=N/C(CCC#N)CC(=O)OCCC.
What is the InChIKey of propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate?
The InChIKey is SRSJBKMMAYDODX-QURGRASLSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-3-11-25-17(23)13-15(7-5-9-19)21-22-16(8-6-10-20)14-18(24)26-12-4-2/h15-16H,3-8,11-14H2,1-2H3/b22-21+.
What are the key properties of propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate?
propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate has a molecular weight of 364.45 g/mol, XLogP of 3.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate is sourced from PubChem (CID 101276005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).