2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C14H22N2O3 — CID 156537841

IUPAC2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1noc(CC(=C)C(=O)O)n1
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-7-8-9-12-15-13(19-16-12)10-11(2)14(17)18/h2-10H2,1H3,(H,17,18)/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2
InChIKeyZUKFBHPVYIOEEG-RORPREDISA-N
MW283.44 g/mol
LogP3.16
Rot. Bonds11

About 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537841) has the molecular formula C14H22N2O3 and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537841
Molecular FormulaC14H22N2O3
Molecular Weight283.44 g/mol
Exact Mass283.27
IUPAC Name2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1noc(CC(=C)C(=O)O)n1
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-7-8-9-12-15-13(19-16-12)10-11(2)14(17)18/h2-10H2,1H3,(H,17,18)/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2
InChIKeyZUKFBHPVYIOEEG-RORPREDISA-N
XLogP3.16
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537841) is 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1noc(CC(=C)C(=O)O)n1.
What is the InChIKey of 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is ZUKFBHPVYIOEEG-RORPREDISA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-4-5-6-7-8-9-12-15-13(19-16-12)10-11(2)14(17)18/h2-10H2,1H3,(H,17,18)/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2.
What are the key properties of 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 283.44 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).