methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate

C20H34O2S — CID 14576502

IUPACmethyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C20H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h10-11,13-15,18H,3-9,12,16-17,19H2,1-2H3/b11-10-,14-13-,18-15+
InChIKeyBCCIWBSBPMCVDG-CVWBSBFRSA-N
MW338.56 g/mol
LogP6.44
Rot. Bonds15

About methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate

methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate (PubChem CID 14576502) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate
PubChem CID14576502
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Namemethyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C20H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h10-11,13-15,18H,3-9,12,16-17,19H2,1-2H3/b11-10-,14-13-,18-15+
InChIKeyBCCIWBSBPMCVDG-CVWBSBFRSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.44
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,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate?
The IUPAC name of methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate (CID 14576502) is methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate is CCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)OC.
What is the InChIKey of methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate?
The InChIKey is BCCIWBSBPMCVDG-CVWBSBFRSA-N. The full InChI is InChI=1S/C20H34O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h10-11,13-15,18H,3-9,12,16-17,19H2,1-2H3/b11-10-,14-13-,18-15+.
What are the key properties of methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate?
methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate has a molecular weight of 338.56 g/mol, XLogP of 6.44, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoate is sourced from PubChem (CID 14576502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).