2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid

C14H20F2N2O3 — CID 156545736

IUPAC2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1noc(C(F)(F)CCCCCCC)n1)C(=O)O
InChIInChI=1S/C14H20F2N2O3/c1-3-4-5-6-7-8-14(15,16)13-17-11(18-21-13)9-10(2)12(19)20/h2-9H2,1H3,(H,19,20)
InChIKeyUGDLZPCZTZFLSA-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.71
Rot. Bonds10

About 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid

2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid (PubChem CID 156545736) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid
PubChem CID156545736
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1noc(C(F)(F)CCCCCCC)n1)C(=O)O
InChIInChI=1S/C14H20F2N2O3/c1-3-4-5-6-7-8-14(15,16)13-17-11(18-21-13)9-10(2)12(19)20/h2-9H2,1H3,(H,19,20)
InChIKeyUGDLZPCZTZFLSA-UHFFFAOYSA-N
XLogP3.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid (CID 156545736) is 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid is C=C(Cc1noc(C(F)(F)CCCCCCC)n1)C(=O)O.
What is the InChIKey of 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid?
The InChIKey is UGDLZPCZTZFLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-3-4-5-6-7-8-14(15,16)13-17-11(18-21-13)9-10(2)12(19)20/h2-9H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid?
2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid has a molecular weight of 302.32 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156545736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).