methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate

C20H36O2S — CID 14632681

IUPACmethyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate
SMILESCCCCCCCCCCC/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C20H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h13-15,18H,3-12,16-17,19H2,1-2H3/b14-13-,18-15+
InChIKeyVHJNZIJMELYAQD-XDQHYEHBSA-N
MW340.57 g/mol
LogP6.66
Rot. Bonds16

About methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate

methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate (PubChem CID 14632681) has the molecular formula C20H36O2S and a molecular weight of 340.57 g/mol. Its IUPAC name is methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate
PubChem CID14632681
Molecular FormulaC20H36O2S
Molecular Weight340.57 g/mol
Exact Mass340.24
IUPAC Namemethyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate
SMILESCCCCCCCCCCC/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C20H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h13-15,18H,3-12,16-17,19H2,1-2H3/b14-13-,18-15+
InChIKeyVHJNZIJMELYAQD-XDQHYEHBSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate?
The IUPAC name of methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate (CID 14632681) is methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate is CCCCCCCCCCC/C=C\C=C\SCCCC(=O)OC.
What is the InChIKey of methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate?
The InChIKey is VHJNZIJMELYAQD-XDQHYEHBSA-N. The full InChI is InChI=1S/C20H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h13-15,18H,3-12,16-17,19H2,1-2H3/b14-13-,18-15+.
What are the key properties of methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate?
methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate has a molecular weight of 340.57 g/mol, XLogP of 6.66, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,3Z)-pentadeca-1,3-dienyl]sulfanylbutanoate is sourced from PubChem (CID 14632681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).