diethyl 2-cyano-3-pentylbutanedioate

C14H23NO4 — CID 12743785

IUPACdiethyl 2-cyano-3-pentylbutanedioate
SMILESCCCCCC(C(=O)OCC)C(C#N)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-4-7-8-9-11(13(16)18-5-2)12(10-15)14(17)19-6-3/h11-12H,4-9H2,1-3H3
InChIKeyDVBLTFSJGTVGRZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.45
Rot. Bonds9

About diethyl 2-cyano-3-pentylbutanedioate

diethyl 2-cyano-3-pentylbutanedioate (PubChem CID 12743785) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is diethyl 2-cyano-3-pentylbutanedioate.

Molecular Properties

Compound Namediethyl 2-cyano-3-pentylbutanedioate
PubChem CID12743785
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namediethyl 2-cyano-3-pentylbutanedioate
SMILESCCCCCC(C(=O)OCC)C(C#N)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-4-7-8-9-11(13(16)18-5-2)12(10-15)14(17)19-6-3/h11-12H,4-9H2,1-3H3
InChIKeyDVBLTFSJGTVGRZ-UHFFFAOYSA-N
XLogP2.45
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
ethyl 2-(cyanomethyl)decanoate
CID 141068324
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332
2-cyanononadecanoic acid
CID 87316687
2-cyanoheptadecanoic acid
CID 87316675

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-3-pentylbutanedioate?
The IUPAC name of diethyl 2-cyano-3-pentylbutanedioate (CID 12743785) is diethyl 2-cyano-3-pentylbutanedioate.
What is the SMILES notation for diethyl 2-cyano-3-pentylbutanedioate?
The canonical SMILES for diethyl 2-cyano-3-pentylbutanedioate is CCCCCC(C(=O)OCC)C(C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-cyano-3-pentylbutanedioate?
The InChIKey is DVBLTFSJGTVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-7-8-9-11(13(16)18-5-2)12(10-15)14(17)19-6-3/h11-12H,4-9H2,1-3H3.
What are the key properties of diethyl 2-cyano-3-pentylbutanedioate?
diethyl 2-cyano-3-pentylbutanedioate has a molecular weight of 269.34 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-3-pentylbutanedioate is sourced from PubChem (CID 12743785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).