ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate

C13H20O3S — CID 142518840

IUPACethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate
SMILESC=C/C(=C\C=C/C)CCC(OS)C(=O)OCC
InChIInChI=1S/C13H20O3S/c1-4-7-8-11(5-2)9-10-12(16-17)13(14)15-6-3/h4-5,7-8,12,17H,2,6,9-10H2,1,3H3/b7-4-,11-8+
InChIKeyVQVQQOFQGMZIML-AFDHTILLSA-N
MW256.37 g/mol
LogP3.25
Rot. Bonds8

About ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate

ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate (PubChem CID 142518840) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate.

Molecular Properties

Compound Nameethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate
PubChem CID142518840
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Nameethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate
SMILESC=C/C(=C\C=C/C)CCC(OS)C(=O)OCC
InChIInChI=1S/C13H20O3S/c1-4-7-8-11(5-2)9-10-12(16-17)13(14)15-6-3/h4-5,7-8,12,17H,2,6,9-10H2,1,3H3/b7-4-,11-8+
InChIKeyVQVQQOFQGMZIML-AFDHTILLSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate?
The IUPAC name of ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate (CID 142518840) is ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate.
What is the SMILES notation for ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate?
The canonical SMILES for ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate is C=C/C(=C\C=C/C)CCC(OS)C(=O)OCC.
What is the InChIKey of ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate?
The InChIKey is VQVQQOFQGMZIML-AFDHTILLSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-7-8-11(5-2)9-10-12(16-17)13(14)15-6-3/h4-5,7-8,12,17H,2,6,9-10H2,1,3H3/b7-4-,11-8+.
What are the key properties of ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate?
ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate has a molecular weight of 256.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,7Z)-5-ethenyl-2-sulfanyloxynona-5,7-dienoate is sourced from PubChem (CID 142518840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).