(2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal

C11H10OS — CID 19020190

IUPAC(2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal
SMILESO=C/C=C/C=C/C=C/c1ccsc1
InChIInChI=1S/C11H10OS/c12-8-5-3-1-2-4-6-11-7-9-13-10-11/h1-10H/b2-1+,5-3+,6-4+
InChIKeyRNSMGZXTBBCNAJ-CRQXNEITSA-N
MW190.27 g/mol
LogP3.07
Rot. Bonds4

About (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal

(2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal (PubChem CID 19020190) has the molecular formula C11H10OS and a molecular weight of 190.27 g/mol. Its IUPAC name is (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal
PubChem CID19020190
Molecular FormulaC11H10OS
Molecular Weight190.27 g/mol
Exact Mass190.05
IUPAC Name(2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal
SMILESO=C/C=C/C=C/C=C/c1ccsc1
InChIInChI=1S/C11H10OS/c12-8-5-3-1-2-4-6-11-7-9-13-10-11/h1-10H/b2-1+,5-3+,6-4+
InChIKeyRNSMGZXTBBCNAJ-CRQXNEITSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 53.07
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)-7-thiophen-3-ylhepta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal (CID 19020190) is (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal is O=C/C=C/C=C/C=C/c1ccsc1.
What is the InChIKey of (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal?
The InChIKey is RNSMGZXTBBCNAJ-CRQXNEITSA-N. The full InChI is InChI=1S/C11H10OS/c12-8-5-3-1-2-4-6-11-7-9-13-10-11/h1-10H/b2-1+,5-3+,6-4+.
What are the key properties of (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal?
(2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal has a molecular weight of 190.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-thiophen-3-ylhepta-2,4,6-trienal is sourced from PubChem (CID 19020190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).