tert-butyl 2-cyano-5-prop-2-ynoxypentanoate

C13H19NO3 — CID 146598668

IUPACtert-butyl 2-cyano-5-prop-2-ynoxypentanoate
SMILESC#CCOCCCC(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-5-8-16-9-6-7-11(10-14)12(15)17-13(2,3)4/h1,11H,6-9H2,2-4H3
InChIKeyNKPLPWRRNRDACD-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds6

About tert-butyl 2-cyano-5-prop-2-ynoxypentanoate

tert-butyl 2-cyano-5-prop-2-ynoxypentanoate (PubChem CID 146598668) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-prop-2-ynoxypentanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-prop-2-ynoxypentanoate
PubChem CID146598668
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 2-cyano-5-prop-2-ynoxypentanoate
SMILESC#CCOCCCC(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-5-8-16-9-6-7-11(10-14)12(15)17-13(2,3)4/h1,11H,6-9H2,2-4H3
InChIKeyNKPLPWRRNRDACD-UHFFFAOYSA-N
XLogP1.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-prop-2-ynoxypentanoate?
The IUPAC name of tert-butyl 2-cyano-5-prop-2-ynoxypentanoate (CID 146598668) is tert-butyl 2-cyano-5-prop-2-ynoxypentanoate.
What is the SMILES notation for tert-butyl 2-cyano-5-prop-2-ynoxypentanoate?
The canonical SMILES for tert-butyl 2-cyano-5-prop-2-ynoxypentanoate is C#CCOCCCC(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyano-5-prop-2-ynoxypentanoate?
The InChIKey is NKPLPWRRNRDACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-8-16-9-6-7-11(10-14)12(15)17-13(2,3)4/h1,11H,6-9H2,2-4H3.
What are the key properties of tert-butyl 2-cyano-5-prop-2-ynoxypentanoate?
tert-butyl 2-cyano-5-prop-2-ynoxypentanoate has a molecular weight of 237.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-prop-2-ynoxypentanoate is sourced from PubChem (CID 146598668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).