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

C23H32O2S — CID 14632689

IUPACmethyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\Sc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25-2/h10-11,13-20H,3-9,12H2,1-2H3/b11-10-,14-13-,20-15+
InChIKeyJCZBKOBMYRONQS-SUEXWYRNSA-N
MW372.57 g/mol
LogP7.33
Rot. Bonds13

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

methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate (PubChem CID 14632689) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate
PubChem CID14632689
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Namemethyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate
SMILESCCCCCCCC/C=C\C/C=C\C=C\Sc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25-2/h10-11,13-20H,3-9,12H2,1-2H3/b11-10-,14-13-,20-15+
InChIKeyJCZBKOBMYRONQS-SUEXWYRNSA-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'}

Analyze methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate (CID 14632689) is methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate is CCCCCCCC/C=C\C/C=C\C=C\Sc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
The InChIKey is JCZBKOBMYRONQS-SUEXWYRNSA-N. The full InChI is InChI=1S/C23H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25-2/h10-11,13-20H,3-9,12H2,1-2H3/b11-10-,14-13-,20-15+.
What are the key properties of methyl 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate?
methyl 4-[(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 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbenzoate is sourced from PubChem (CID 14632689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).