tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate

C18H26N2O3 — CID 156800055

IUPACtert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCC#CCCCC)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-6-7-8-9-10-11-12-15-19-16(23-20-15)13-14(2)17(21)22-18(3,4)5/h2,6-8,11-13H2,1,3-5H3
InChIKeyFIUUTGCDDZRGEL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate

tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate (PubChem CID 156800055) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
PubChem CID156800055
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCC#CCCCC)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-6-7-8-9-10-11-12-15-19-16(23-20-15)13-14(2)17(21)22-18(3,4)5/h2,6-8,11-13H2,1,3-5H3
InChIKeyFIUUTGCDDZRGEL-UHFFFAOYSA-N
XLogP3.64
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate (CID 156800055) is tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate is C=C(Cc1nc(CCC#CCCCC)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The InChIKey is FIUUTGCDDZRGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-6-7-8-9-10-11-12-15-19-16(23-20-15)13-14(2)17(21)22-18(3,4)5/h2,6-8,11-13H2,1,3-5H3.
What are the key properties of tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate has a molecular weight of 318.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 156800055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).