ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate

C12H18O2S — CID 177208348

IUPACethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate
SMILESC=C/C=C(/CCC(=O)OCC)C(=C)SC
InChIInChI=1S/C12H18O2S/c1-5-7-11(10(3)15-4)8-9-12(13)14-6-2/h5,7H,1,3,6,8-9H2,2,4H3/b11-7-
InChIKeyZLQDBNZBYIUATH-XFFZJAGNSA-N
MW226.34 g/mol
LogP3.32
Rot. Bonds7

About ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate

ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate (PubChem CID 177208348) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate
PubChem CID177208348
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate
SMILESC=C/C=C(/CCC(=O)OCC)C(=C)SC
InChIInChI=1S/C12H18O2S/c1-5-7-11(10(3)15-4)8-9-12(13)14-6-2/h5,7H,1,3,6,8-9H2,2,4H3/b11-7-
InChIKeyZLQDBNZBYIUATH-XFFZJAGNSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.32
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 ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate?
The IUPAC name of ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate (CID 177208348) is ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate.
What is the SMILES notation for ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate?
The canonical SMILES for ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate is C=C/C=C(/CCC(=O)OCC)C(=C)SC.
What is the InChIKey of ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate?
The InChIKey is ZLQDBNZBYIUATH-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-7-11(10(3)15-4)8-9-12(13)14-6-2/h5,7H,1,3,6,8-9H2,2,4H3/b11-7-.
What are the key properties of ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate?
ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate has a molecular weight of 226.34 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-(1-methylsulfanylethenyl)hepta-4,6-dienoate is sourced from PubChem (CID 177208348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).