O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate

C14H23NO2S — CID 135389708

IUPACO-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate
SMILESCCC/C(C)=C/C=C(\C)C(=S)OCCNC(C)=O
InChIInChI=1S/C14H23NO2S/c1-5-6-11(2)7-8-12(3)14(18)17-10-9-15-13(4)16/h7-8H,5-6,9-10H2,1-4H3,(H,15,16)/b11-7+,12-8+
InChIKeyRYVBJFYMVONSGH-MKICQXMISA-N
MW269.41 g/mol
LogP3.16
Rot. Bonds7

About O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate

O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate (PubChem CID 135389708) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate.

Molecular Properties

Compound NameO-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate
PubChem CID135389708
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameO-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate
SMILESCCC/C(C)=C/C=C(\C)C(=S)OCCNC(C)=O
InChIInChI=1S/C14H23NO2S/c1-5-6-11(2)7-8-12(3)14(18)17-10-9-15-13(4)16/h7-8H,5-6,9-10H2,1-4H3,(H,15,16)/b11-7+,12-8+
InChIKeyRYVBJFYMVONSGH-MKICQXMISA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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) (2E,4E)-2,5-dimethylocta-2,4-dienethioate?
The IUPAC name of O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate (CID 135389708) is O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate.
What is the SMILES notation for O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate?
The canonical SMILES for O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate is CCC/C(C)=C/C=C(\C)C(=S)OCCNC(C)=O.
What is the InChIKey of O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate?
The InChIKey is RYVBJFYMVONSGH-MKICQXMISA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-6-11(2)7-8-12(3)14(18)17-10-9-15-13(4)16/h7-8H,5-6,9-10H2,1-4H3,(H,15,16)/b11-7+,12-8+.
What are the key properties of O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate?
O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate has a molecular weight of 269.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-acetamidoethyl) (2E,4E)-2,5-dimethylocta-2,4-dienethioate is sourced from PubChem (CID 135389708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).