tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate

C17H27NO4 — CID 149141435

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate
SMILESC#CCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-8-9-10-11-13(12-14(19)21-16(2,3)4)18-15(20)22-17(5,6)7/h1H,9-12H2,2-7H3
InChIKeyRHVOIWKPJIEZNZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate (PubChem CID 149141435) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate
PubChem CID149141435
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate
SMILESC#CCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-8-9-10-11-13(12-14(19)21-16(2,3)4)18-15(20)22-17(5,6)7/h1H,9-12H2,2-7H3
InChIKeyRHVOIWKPJIEZNZ-UHFFFAOYSA-N
XLogP3.90
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]oct-7-ynoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate (CID 149141435) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate is C#CCCCC(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]oct-7-ynoate?
The InChIKey is RHVOIWKPJIEZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-8-9-10-11-13(12-14(19)21-16(2,3)4)18-15(20)22-17(5,6)7/h1H,9-12H2,2-7H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate has a molecular weight of 309.41 g/mol, XLogP of 3.90, 5 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]oct-7-ynoate is sourced from PubChem (CID 149141435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).