3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal

C13H20OS — CID 138723808

IUPAC3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal
SMILESC/C=C\C=C(/C=C(\C)SCCC=O)CC
InChIInChI=1S/C13H20OS/c1-4-6-8-13(5-2)11-12(3)15-10-7-9-14/h4,6,8-9,11H,5,7,10H2,1-3H3/b6-4-,12-11+,13-8-
InChIKeyGANRVHFGQGXHPZ-ZJSTUCTQSA-N
MW224.37 g/mol
LogP4.12
Rot. Bonds7

About 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal

3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal (PubChem CID 138723808) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal.

Molecular Properties

Compound Name3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal
PubChem CID138723808
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal
SMILESC/C=C\C=C(/C=C(\C)SCCC=O)CC
InChIInChI=1S/C13H20OS/c1-4-6-8-13(5-2)11-12(3)15-10-7-9-14/h4,6,8-9,11H,5,7,10H2,1-3H3/b6-4-,12-11+,13-8-
InChIKeyGANRVHFGQGXHPZ-ZJSTUCTQSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal?
The IUPAC name of 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal (CID 138723808) is 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal.
What is the SMILES notation for 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal?
The canonical SMILES for 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal is C/C=C\C=C(/C=C(\C)SCCC=O)CC.
What is the InChIKey of 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal?
The InChIKey is GANRVHFGQGXHPZ-ZJSTUCTQSA-N. The full InChI is InChI=1S/C13H20OS/c1-4-6-8-13(5-2)11-12(3)15-10-7-9-14/h4,6,8-9,11H,5,7,10H2,1-3H3/b6-4-,12-11+,13-8-.
What are the key properties of 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal?
3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal has a molecular weight of 224.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z,6Z)-4-ethylocta-2,4,6-trien-2-yl]sulfanylpropanal is sourced from PubChem (CID 138723808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).