(2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal

C13H12OS — CID 19020192

IUPAC(2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal
SMILESO=C/C=C/C=C/C=C/C=C/c1ccsc1
InChIInChI=1S/C13H12OS/c14-10-7-5-3-1-2-4-6-8-13-9-11-15-12-13/h1-12H/b3-1+,4-2+,7-5+,8-6+
InChIKeyBKWDUPCMTDOSBQ-QEQQUMNJSA-N
MW216.31 g/mol
LogP3.63
Rot. Bonds5

About (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal

(2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal (PubChem CID 19020192) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal
PubChem CID19020192
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name(2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal
SMILESO=C/C=C/C=C/C=C/C=C/c1ccsc1
InChIInChI=1S/C13H12OS/c14-10-7-5-3-1-2-4-6-8-13-9-11-15-12-13/h1-12H/b3-1+,4-2+,7-5+,8-6+
InChIKeyBKWDUPCMTDOSBQ-QEQQUMNJSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal?
The IUPAC name of (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal (CID 19020192) is (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal.
What is the SMILES notation for (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal?
The canonical SMILES for (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal is O=C/C=C/C=C/C=C/C=C/c1ccsc1.
What is the InChIKey of (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal?
The InChIKey is BKWDUPCMTDOSBQ-QEQQUMNJSA-N. The full InChI is InChI=1S/C13H12OS/c14-10-7-5-3-1-2-4-6-8-13-9-11-15-12-13/h1-12H/b3-1+,4-2+,7-5+,8-6+.
What are the key properties of (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal?
(2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal has a molecular weight of 216.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-thiophen-3-ylnona-2,4,6,8-tetraenal is sourced from PubChem (CID 19020192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).