tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine

C15H31NO2 — CID 145026020

IUPACtert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)CC.CC.CC(=O)OC(C)(C)C
InChIInChI=1S/C7H13N.C6H12O2.C2H6/c1-4-7(5-2)6-8-3;1-5(7)8-6(2,3)4;1-2/h4,6H,5H2,1-3H3;1-4H3;1-2H3/b7-4-,8-6+;;
InChIKeyPESBOWQRGYULQR-JGZVZBPVSA-N
MW257.42 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine

tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine (PubChem CID 145026020) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Nametert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine
PubChem CID145026020
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Nametert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)CC.CC.CC(=O)OC(C)(C)C
InChIInChI=1S/C7H13N.C6H12O2.C2H6/c1-4-7(5-2)6-8-3;1-5(7)8-6(2,3)4;1-2/h4,6H,5H2,1-3H3;1-4H3;1-2H3/b7-4-,8-6+;;
InChIKeyPESBOWQRGYULQR-JGZVZBPVSA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine?
The IUPAC name of tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine (CID 145026020) is tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine.
What is the SMILES notation for tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine?
The canonical SMILES for tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine is C/C=C(\C=N\C)CC.CC.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine?
The InChIKey is PESBOWQRGYULQR-JGZVZBPVSA-N. The full InChI is InChI=1S/C7H13N.C6H12O2.C2H6/c1-4-7(5-2)6-8-3;1-5(7)8-6(2,3)4;1-2/h4,6H,5H2,1-3H3;1-4H3;1-2H3/b7-4-,8-6+;;.
What are the key properties of tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine?
tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine has a molecular weight of 257.42 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;ethane;(Z)-2-ethyl-N-methylbut-2-en-1-imine is sourced from PubChem (CID 145026020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).