(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid

C10H9BrO3 — CID 44631145

IUPAC(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C10H9BrO3/c1-7(6-10(12)13)2-3-8-4-5-9(11)14-8/h2-6H,1H3,(H,12,13)/b3-2+,7-6-
InChIKeyCMRKCTCWEAWEJD-OBJMPXFKSA-N
MW257.08 g/mol
LogP3.09
Rot. Bonds3

About (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 44631145) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID44631145
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C10H9BrO3/c1-7(6-10(12)13)2-3-8-4-5-9(11)14-8/h2-6H,1H3,(H,12,13)/b3-2+,7-6-
InChIKeyCMRKCTCWEAWEJD-OBJMPXFKSA-N
XLogP3.09
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid (CID 44631145) is (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/c1ccc(Br)o1.
What is the InChIKey of (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is CMRKCTCWEAWEJD-OBJMPXFKSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-7(6-10(12)13)2-3-8-4-5-9(11)14-8/h2-6H,1H3,(H,12,13)/b3-2+,7-6-.
What are the key properties of (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 257.08 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 44631145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).