methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate

C12H12O2S — CID 14546239

IUPACmethyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C=C/c1cccs1
InChIInChI=1S/C12H12O2S/c1-14-12(13)9-5-3-2-4-7-11-8-6-10-15-11/h2-10H,1H3/b3-2+,7-4+,9-5+
InChIKeyCPPPKQXIGJBGAK-IXOJNAMPSA-N
MW220.29 g/mol
LogP3.05
Rot. Bonds4

About methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate

methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate (PubChem CID 14546239) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate
PubChem CID14546239
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C=C/c1cccs1
InChIInChI=1S/C12H12O2S/c1-14-12(13)9-5-3-2-4-7-11-8-6-10-15-11/h2-10H,1H3/b3-2+,7-4+,9-5+
InChIKeyCPPPKQXIGJBGAK-IXOJNAMPSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate (CID 14546239) is methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate is COC(=O)/C=C/C=C/C=C/c1cccs1.
What is the InChIKey of methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate?
The InChIKey is CPPPKQXIGJBGAK-IXOJNAMPSA-N. The full InChI is InChI=1S/C12H12O2S/c1-14-12(13)9-5-3-2-4-7-11-8-6-10-15-11/h2-10H,1H3/b3-2+,7-4+,9-5+.
What are the key properties of methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate?
methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate has a molecular weight of 220.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoate is sourced from PubChem (CID 14546239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).