methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate

C20H32O2S — CID 6439203

IUPACmethyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C=C/SCCCC(=O)OC
InChIInChI=1S/C20H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h7-8,10-11,13-15,18H,3-6,9,12,16-17,19H2,1-2H3/b8-7+,11-10+,14-13+,18-15+
InChIKeyBJKGFAXUOWQOOJ-CUAJQTIESA-N
MW336.54 g/mol
LogP6.22
Rot. Bonds14

About methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate

methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate (PubChem CID 6439203) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate
PubChem CID6439203
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Namemethyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C=C/SCCCC(=O)OC
InChIInChI=1S/C20H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h7-8,10-11,13-15,18H,3-6,9,12,16-17,19H2,1-2H3/b8-7+,11-10+,14-13+,18-15+
InChIKeyBJKGFAXUOWQOOJ-CUAJQTIESA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.22
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 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate?
The IUPAC name of methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate (CID 6439203) is methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate is CCCCC/C=C/C/C=C/C/C=C/C=C/SCCCC(=O)OC.
What is the InChIKey of methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate?
The InChIKey is BJKGFAXUOWQOOJ-CUAJQTIESA-N. The full InChI is InChI=1S/C20H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h7-8,10-11,13-15,18H,3-6,9,12,16-17,19H2,1-2H3/b8-7+,11-10+,14-13+,18-15+.
What are the key properties of methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate?
methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate has a molecular weight of 336.54 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,3E,6E,9E)-pentadeca-1,3,6,9-tetraenyl]sulfanylbutanoate is sourced from PubChem (CID 6439203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).