ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate

C17H32O2S — CID 23365681

IUPACethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate
SMILESCCCCC/C=C(\CCCCC)CSCC(=O)OCC
InChIInChI=1S/C17H32O2S/c1-4-7-9-11-13-16(12-10-8-5-2)14-20-15-17(18)19-6-3/h13H,4-12,14-15H2,1-3H3/b16-13+
InChIKeyMIUXQIYGOYYFFI-DTQAZKPQSA-N
MW300.51 g/mol
LogP5.37
Rot. Bonds13

About ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate

ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate (PubChem CID 23365681) has the molecular formula C17H32O2S and a molecular weight of 300.51 g/mol. Its IUPAC name is ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate
PubChem CID23365681
Molecular FormulaC17H32O2S
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Nameethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate
SMILESCCCCC/C=C(\CCCCC)CSCC(=O)OCC
InChIInChI=1S/C17H32O2S/c1-4-7-9-11-13-16(12-10-8-5-2)14-20-15-17(18)19-6-3/h13H,4-12,14-15H2,1-3H3/b16-13+
InChIKeyMIUXQIYGOYYFFI-DTQAZKPQSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate?
The IUPAC name of ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate (CID 23365681) is ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate is CCCCC/C=C(\CCCCC)CSCC(=O)OCC.
What is the InChIKey of ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate?
The InChIKey is MIUXQIYGOYYFFI-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H32O2S/c1-4-7-9-11-13-16(12-10-8-5-2)14-20-15-17(18)19-6-3/h13H,4-12,14-15H2,1-3H3/b16-13+.
What are the key properties of ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate?
ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate has a molecular weight of 300.51 g/mol, XLogP of 5.37, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate is sourced from PubChem (CID 23365681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).