ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole

C13H21FN2O — CID 143331095

IUPACethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESC/C=C(\C=C/C(C)(C)F)c1nnc(C)o1.CC
InChIInChI=1S/C11H15FN2O.C2H6/c1-5-9(6-7-11(3,4)12)10-14-13-8(2)15-10;1-2/h5-7H,1-4H3;1-2H3/b7-6-,9-5+;
InChIKeyVMHLFOQINXCYFX-YVCPEMMASA-N
MW240.32 g/mol
LogP4.11
Rot. Bonds3

About ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole

ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 143331095) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID143331095
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Nameethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESC/C=C(\C=C/C(C)(C)F)c1nnc(C)o1.CC
InChIInChI=1S/C11H15FN2O.C2H6/c1-5-9(6-7-11(3,4)12)10-14-13-8(2)15-10;1-2/h5-7H,1-4H3;1-2H3/b7-6-,9-5+;
InChIKeyVMHLFOQINXCYFX-YVCPEMMASA-N
XLogP4.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole (CID 143331095) is ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole is C/C=C(\C=C/C(C)(C)F)c1nnc(C)o1.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is VMHLFOQINXCYFX-YVCPEMMASA-N. The full InChI is InChI=1S/C11H15FN2O.C2H6/c1-5-9(6-7-11(3,4)12)10-14-13-8(2)15-10;1-2/h5-7H,1-4H3;1-2H3/b7-6-,9-5+;.
What are the key properties of ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole?
ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 240.32 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 143331095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).