[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate

C14H16N2O4 — CID 141308506

IUPAC[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)(CC(C)C)OC(=O)C(=C)C#N
InChIInChI=1S/C14H16N2O4/c1-9(2)6-14(5,19-12(17)10(3)7-15)20-13(18)11(4)8-16/h9H,3-4,6H2,1-2,5H3
InChIKeyMYNAHRSKUNXVTN-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.99
Rot. Bonds6

About [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate

[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate (PubChem CID 141308506) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate
PubChem CID141308506
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)(CC(C)C)OC(=O)C(=C)C#N
InChIInChI=1S/C14H16N2O4/c1-9(2)6-14(5,19-12(17)10(3)7-15)20-13(18)11(4)8-16/h9H,3-4,6H2,1-2,5H3
InChIKeyMYNAHRSKUNXVTN-UHFFFAOYSA-N
XLogP1.99
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate?
The IUPAC name of [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate (CID 141308506) is [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate.
What is the SMILES notation for [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate?
The canonical SMILES for [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)(CC(C)C)OC(=O)C(=C)C#N.
What is the InChIKey of [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate?
The InChIKey is MYNAHRSKUNXVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(2)6-14(5,19-12(17)10(3)7-15)20-13(18)11(4)8-16/h9H,3-4,6H2,1-2,5H3.
What are the key properties of [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate?
[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate has a molecular weight of 276.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate is sourced from PubChem (CID 141308506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).