O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate

C14H21NO3S — CID 135389887

IUPACO-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate
SMILESCCC/C=C/C=C/C(=O)CC(=S)OCCNC(C)=O
InChIInChI=1S/C14H21NO3S/c1-3-4-5-6-7-8-13(17)11-14(19)18-10-9-15-12(2)16/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)/b6-5+,8-7+
InChIKeyOONAWFUXCGTTDD-BSWSSELBSA-N
MW283.39 g/mol
LogP2.34
Rot. Bonds9

About O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate

O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate (PubChem CID 135389887) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate.

Molecular Properties

Compound NameO-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate
PubChem CID135389887
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameO-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate
SMILESCCC/C=C/C=C/C(=O)CC(=S)OCCNC(C)=O
InChIInChI=1S/C14H21NO3S/c1-3-4-5-6-7-8-13(17)11-14(19)18-10-9-15-12(2)16/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)/b6-5+,8-7+
InChIKeyOONAWFUXCGTTDD-BSWSSELBSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.34
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate?
The IUPAC name of O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate (CID 135389887) is O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate.
What is the SMILES notation for O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate?
The canonical SMILES for O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate is CCC/C=C/C=C/C(=O)CC(=S)OCCNC(C)=O.
What is the InChIKey of O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate?
The InChIKey is OONAWFUXCGTTDD-BSWSSELBSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-4-5-6-7-8-13(17)11-14(19)18-10-9-15-12(2)16/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)/b6-5+,8-7+.
What are the key properties of O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate?
O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate has a molecular weight of 283.39 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-acetamidoethyl) (4E,6E)-3-oxodeca-4,6-dienethioate is sourced from PubChem (CID 135389887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).