1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate

C14H20N2O4 — CID 135351884

IUPAC1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
SMILESCCCCCOC(=O)C(CCC#N)C(=O)OCCC#N
InChIInChI=1S/C14H20N2O4/c1-2-3-4-10-19-13(17)12(7-5-8-15)14(18)20-11-6-9-16/h12H,2-7,10-11H2,1H3
InChIKeyKIPKTYZKQHACOB-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.10
Rot. Bonds10

About 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate

1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate (PubChem CID 135351884) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate.

Molecular Properties

Compound Name1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
PubChem CID135351884
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
SMILESCCCCCOC(=O)C(CCC#N)C(=O)OCCC#N
InChIInChI=1S/C14H20N2O4/c1-2-3-4-10-19-13(17)12(7-5-8-15)14(18)20-11-6-9-16/h12H,2-7,10-11H2,1H3
InChIKeyKIPKTYZKQHACOB-UHFFFAOYSA-N
XLogP2.10
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl dodecyl carbonate
CID 155213216
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
3-cyanopropyl nonyl carbonate
CID 155213062
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
bis(but-3-ynyl) 2-propylpropanedioate
CID 130209983
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
2-cyanoethyl 3-oxooctanoate
CID 23004120
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
3-cyanopropyl 2-methylbutanoate
CID 59866982

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate?
The IUPAC name of 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate (CID 135351884) is 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate.
What is the SMILES notation for 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate?
The canonical SMILES for 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate is CCCCCOC(=O)C(CCC#N)C(=O)OCCC#N.
What is the InChIKey of 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate?
The InChIKey is KIPKTYZKQHACOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-3-4-10-19-13(17)12(7-5-8-15)14(18)20-11-6-9-16/h12H,2-7,10-11H2,1H3.
What are the key properties of 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate?
1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate has a molecular weight of 280.32 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate is sourced from PubChem (CID 135351884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).