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

C19H32N2O3 — CID 156537752

IUPACtert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCCC)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O3/c1-6-7-8-9-10-11-12-13-16-20-17(24-21-16)14-15(2)18(22)23-19(3,4)5/h2,6-14H2,1,3-5H3
InChIKeyQNGNOIUVHGAMNA-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.80
Rot. Bonds11

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

tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate (PubChem CID 156537752) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
PubChem CID156537752
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCCC)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O3/c1-6-7-8-9-10-11-12-13-16-20-17(24-21-16)14-15(2)18(22)23-19(3,4)5/h2,6-14H2,1,3-5H3
InChIKeyQNGNOIUVHGAMNA-UHFFFAOYSA-N
XLogP4.80
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.80
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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Related Compounds

tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156800055
2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoic acid
CID 156545682
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 70237676
tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane
CID 156800058
tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156799940
tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate
CID 156537694
methyl 2-(3-butyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474456
2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545621
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid
CID 162723648
3-(5-undecyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 65428333
N-[(5-nonyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 65427563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate (CID 156537752) is tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate is C=C(Cc1nc(CCCCCCCCC)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
The InChIKey is QNGNOIUVHGAMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-6-7-8-9-10-11-12-13-16-20-17(24-21-16)14-15(2)18(22)23-19(3,4)5/h2,6-14H2,1,3-5H3.
What are the key properties of tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate?
tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate has a molecular weight of 336.48 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 156537752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).