16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid

C20H18O2S — CID 19849473

IUPAC16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid
SMILESO=C(O)CCCC#CCC#CCC#CCC#CCc1cccs1
InChIInChI=1S/C20H18O2S/c21-20(22)17-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19-16-14-18-23-19/h14,16,18H,2,5,8,11,13,15,17H2,(H,21,22)
InChIKeyQQOMTOQYFIYAEY-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.73
Rot. Bonds4

About 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid

16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid (PubChem CID 19849473) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid.

Molecular Properties

Compound Name16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid
PubChem CID19849473
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Name16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid
SMILESO=C(O)CCCC#CCC#CCC#CCC#CCc1cccs1
InChIInChI=1S/C20H18O2S/c21-20(22)17-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19-16-14-18-23-19/h14,16,18H,2,5,8,11,13,15,17H2,(H,21,22)
InChIKeyQQOMTOQYFIYAEY-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid?
The IUPAC name of 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid (CID 19849473) is 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid.
What is the SMILES notation for 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid?
The canonical SMILES for 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid is O=C(O)CCCC#CCC#CCC#CCC#CCc1cccs1.
What is the InChIKey of 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid?
The InChIKey is QQOMTOQYFIYAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S/c21-20(22)17-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19-16-14-18-23-19/h14,16,18H,2,5,8,11,13,15,17H2,(H,21,22).
What are the key properties of 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid?
16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid has a molecular weight of 322.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thiophen-2-ylhexadeca-5,8,11,14-tetraynoic acid is sourced from PubChem (CID 19849473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).