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

C18H30N2O3 — CID 156537580

IUPACtert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc(C(C)CCCCCC)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-7-8-9-10-11-13(2)16-19-15(23-20-16)12-14(3)17(21)22-18(4,5)6/h13H,3,7-12H2,1-2,4-6H3
InChIKeyGBMYFZFUCAKAMT-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.58
Rot. Bonds9

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

tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate (PubChem CID 156537580) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
PubChem CID156537580
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc(C(C)CCCCCC)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-7-8-9-10-11-13(2)16-19-15(23-20-16)12-14(3)17(21)22-18(4,5)6/h13H,3,7-12H2,1-2,4-6H3
InChIKeyGBMYFZFUCAKAMT-UHFFFAOYSA-N
XLogP4.58
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.58
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate (CID 156537580) is tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate is C=C(Cc1nc(C(C)CCCCCC)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The InChIKey is GBMYFZFUCAKAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-7-8-9-10-11-13(2)16-19-15(23-20-16)12-14(3)17(21)22-18(4,5)6/h13H,3,7-12H2,1-2,4-6H3.
What are the key properties of tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate has a molecular weight of 322.45 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-octan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 156537580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).