methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate

C19H32O2S — CID 14632683

IUPACmethyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\SCCC(=O)OC
InChIInChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21-2/h10-11,13-15,17H,3-9,12,16,18H2,1-2H3/b11-10-,14-13-,17-15+
InChIKeyWFASSRFUUARNKB-GVGMKTRISA-N
MW324.53 g/mol
LogP6.05
Rot. Bonds14

About methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate

methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate (PubChem CID 14632683) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate
PubChem CID14632683
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Namemethyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\SCCC(=O)OC
InChIInChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21-2/h10-11,13-15,17H,3-9,12,16,18H2,1-2H3/b11-10-,14-13-,17-15+
InChIKeyWFASSRFUUARNKB-GVGMKTRISA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 56.05
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate (CID 14632683) is methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate is CCCCCCCC/C=C\C/C=C\C=C\SCCC(=O)OC.
What is the InChIKey of methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate?
The InChIKey is WFASSRFUUARNKB-GVGMKTRISA-N. The full InChI is InChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21-2/h10-11,13-15,17H,3-9,12,16,18H2,1-2H3/b11-10-,14-13-,17-15+.
What are the key properties of methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate?
methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate has a molecular weight of 324.53 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylpropanoate is sourced from PubChem (CID 14632683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).