methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate

C23H32O2S — CID 14632685

IUPACmethyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\Sc1ccccc1C(=O)OC
InChIInChI=1S/C23H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25-2/h10-11,13-20H,3-9,12H2,1-2H3/b11-10-,14-13-,20-17+
InChIKeyVLXDRZKBFBJYTB-ALMRBCHNSA-N
MW372.57 g/mol
LogP7.33
Rot. Bonds13

About methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate

methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate (PubChem CID 14632685) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate
PubChem CID14632685
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Namemethyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\Sc1ccccc1C(=O)OC
InChIInChI=1S/C23H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25-2/h10-11,13-20H,3-9,12H2,1-2H3/b11-10-,14-13-,20-17+
InChIKeyVLXDRZKBFBJYTB-ALMRBCHNSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 57.33
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 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate (CID 14632685) is methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate is CCCCCCCC/C=C\C/C=C\C=C\Sc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
The InChIKey is VLXDRZKBFBJYTB-ALMRBCHNSA-N. The full InChI is InChI=1S/C23H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25-2/h10-11,13-20H,3-9,12H2,1-2H3/b11-10-,14-13-,20-17+.
What are the key properties of methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate has a molecular weight of 372.57 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate is sourced from PubChem (CID 14632685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).