tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate

C16H25NO4 — CID 158671785

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate
SMILESC#CCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-8-9-10-12(11-13(18)20-15(2,3)4)17-14(19)21-16(5,6)7/h1H,9-11H2,2-7H3
InChIKeyIEAQIZXRUHGEOP-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate (PubChem CID 158671785) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate
PubChem CID158671785
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate
SMILESC#CCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-8-9-10-12(11-13(18)20-15(2,3)4)17-14(19)21-16(5,6)7/h1H,9-11H2,2-7H3
InChIKeyIEAQIZXRUHGEOP-UHFFFAOYSA-N
XLogP3.51
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate (CID 158671785) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate is C#CCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate?
The InChIKey is IEAQIZXRUHGEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-8-9-10-12(11-13(18)20-15(2,3)4)17-14(19)21-16(5,6)7/h1H,9-11H2,2-7H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate has a molecular weight of 295.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate is sourced from PubChem (CID 158671785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).