ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole

C14H24N2O — CID 143701343

IUPACethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C=C(\C=C)c1nnc(CC)o1.CC.CC
InChIInChI=1S/C10H12N2O.2C2H6/c1-4-7-8(5-2)10-12-11-9(6-3)13-10;2*1-2/h4-5,7H,1-2,6H2,3H3;2*1-2H3/b8-7+;;
InChIKeyASOVPVLYBLCUQC-MIIBGCIDSA-N
MW236.36 g/mol
LogP4.44
Rot. Bonds4

About ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole

ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole (PubChem CID 143701343) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
PubChem CID143701343
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Nameethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C=C(\C=C)c1nnc(CC)o1.CC.CC
InChIInChI=1S/C10H12N2O.2C2H6/c1-4-7-8(5-2)10-12-11-9(6-3)13-10;2*1-2/h4-5,7H,1-2,6H2,3H3;2*1-2H3/b8-7+;;
InChIKeyASOVPVLYBLCUQC-MIIBGCIDSA-N
XLogP4.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 54.44
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-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The IUPAC name of ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole (CID 143701343) is ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole is C=C/C=C(\C=C)c1nnc(CC)o1.CC.CC.
What is the InChIKey of ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The InChIKey is ASOVPVLYBLCUQC-MIIBGCIDSA-N. The full InChI is InChI=1S/C10H12N2O.2C2H6/c1-4-7-8(5-2)10-12-11-9(6-3)13-10;2*1-2/h4-5,7H,1-2,6H2,3H3;2*1-2H3/b8-7+;;.
What are the key properties of ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole has a molecular weight of 236.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 143701343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).