diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate

C16H25NO4 — CID 14986706

IUPACdiethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate
SMILESC=CCC(CCCC#N)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25NO4/c1-4-9-13(10-7-8-11-17)12-14(15(18)20-5-2)16(19)21-6-3/h4,13-14H,1,5-10,12H2,2-3H3
InChIKeyGQOBISQUVXTHIL-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.01
Rot. Bonds11

About diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate

diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate (PubChem CID 14986706) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate
PubChem CID14986706
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namediethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate
SMILESC=CCC(CCCC#N)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25NO4/c1-4-9-13(10-7-8-11-17)12-14(15(18)20-5-2)16(19)21-6-3/h4,13-14H,1,5-10,12H2,2-3H3
InChIKeyGQOBISQUVXTHIL-UHFFFAOYSA-N
XLogP3.01
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate?
The IUPAC name of diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate (CID 14986706) is diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate is C=CCC(CCCC#N)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate?
The InChIKey is GQOBISQUVXTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-9-13(10-7-8-11-17)12-14(15(18)20-5-2)16(19)21-6-3/h4,13-14H,1,5-10,12H2,2-3H3.
What are the key properties of diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate?
diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate has a molecular weight of 295.38 g/mol, XLogP of 3.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(3-cyanopropyl)pent-4-enyl]propanedioate is sourced from PubChem (CID 14986706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).