(4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid

C14H15BrO2S — CID 143671073

IUPAC(4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)C(c1ccc(Br)s1)C(C)C(=O)O
InChIInChI=1S/C14H15BrO2S/c1-4-6-10(5-2)13(9(3)14(16)17)11-7-8-12(15)18-11/h4-9,13H,1-2H2,3H3,(H,16,17)/b10-6+
InChIKeyIFIHBWJNIFQTQG-UXBLZVDNSA-N
MW327.24 g/mol
LogP4.61
Rot. Bonds6

About (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid

(4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid (PubChem CID 143671073) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid
PubChem CID143671073
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name(4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)C(c1ccc(Br)s1)C(C)C(=O)O
InChIInChI=1S/C14H15BrO2S/c1-4-6-10(5-2)13(9(3)14(16)17)11-7-8-12(15)18-11/h4-9,13H,1-2H2,3H3,(H,16,17)/b10-6+
InChIKeyIFIHBWJNIFQTQG-UXBLZVDNSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid?
The IUPAC name of (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid (CID 143671073) is (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid.
What is the SMILES notation for (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid?
The canonical SMILES for (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid is C=C/C=C(\C=C)C(c1ccc(Br)s1)C(C)C(=O)O.
What is the InChIKey of (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid?
The InChIKey is IFIHBWJNIFQTQG-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-4-6-10(5-2)13(9(3)14(16)17)11-7-8-12(15)18-11/h4-9,13H,1-2H2,3H3,(H,16,17)/b10-6+.
What are the key properties of (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid?
(4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid has a molecular weight of 327.24 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(5-bromothiophen-2-yl)-4-ethenyl-2-methylhepta-4,6-dienoic acid is sourced from PubChem (CID 143671073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).