tert-butyl 2-cyanopenta-2,4-dienoate

C10H13NO2 — CID 57006848

IUPACtert-butyl 2-cyanopenta-2,4-dienoate
SMILESC=CC=C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H13NO2/c1-5-6-8(7-11)9(12)13-10(2,3)4/h5-6H,1H2,2-4H3
InChIKeyKXEVQHVFMNOVDL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 2-cyanopenta-2,4-dienoate

tert-butyl 2-cyanopenta-2,4-dienoate (PubChem CID 57006848) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is tert-butyl 2-cyanopenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl 2-cyanopenta-2,4-dienoate
PubChem CID57006848
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nametert-butyl 2-cyanopenta-2,4-dienoate
SMILESC=CC=C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H13NO2/c1-5-6-8(7-11)9(12)13-10(2,3)4/h5-6H,1H2,2-4H3
InChIKeyKXEVQHVFMNOVDL-UHFFFAOYSA-N
XLogP1.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyanopenta-2,4-dienoate?
The IUPAC name of tert-butyl 2-cyanopenta-2,4-dienoate (CID 57006848) is tert-butyl 2-cyanopenta-2,4-dienoate.
What is the SMILES notation for tert-butyl 2-cyanopenta-2,4-dienoate?
The canonical SMILES for tert-butyl 2-cyanopenta-2,4-dienoate is C=CC=C(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyanopenta-2,4-dienoate?
The InChIKey is KXEVQHVFMNOVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-6-8(7-11)9(12)13-10(2,3)4/h5-6H,1H2,2-4H3.
What are the key properties of tert-butyl 2-cyanopenta-2,4-dienoate?
tert-butyl 2-cyanopenta-2,4-dienoate has a molecular weight of 179.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyanopenta-2,4-dienoate is sourced from PubChem (CID 57006848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).