(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid

C8H9BrO3 — CID 168943450

IUPAC(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
SMILESC=C(Br)/C=C(\C(=C)OC)C(=O)O
InChIInChI=1S/C8H9BrO3/c1-5(9)4-7(8(10)11)6(2)12-3/h4H,1-2H2,3H3,(H,10,11)/b7-4+
InChIKeyIYKIXCJJPURBCX-QPJJXVBHSA-N
MW233.06 g/mol
LogP2.07
Rot. Bonds4

About (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid

(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid (PubChem CID 168943450) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
PubChem CID168943450
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
SMILESC=C(Br)/C=C(\C(=C)OC)C(=O)O
InChIInChI=1S/C8H9BrO3/c1-5(9)4-7(8(10)11)6(2)12-3/h4H,1-2H2,3H3,(H,10,11)/b7-4+
InChIKeyIYKIXCJJPURBCX-QPJJXVBHSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
CID 171072212
2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium
CID 100928241
(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 143571697
2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
2-methoxyprop-2-enoic acid;nitric acid
CID 174788096
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900
(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane
CID 166167224
2-(methoxyamino)prop-2-enoic acid
CID 56613319
2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
CID 87762003
methyl (2E,4Z)-5-amino-2-(1-methoxyethenyl)penta-2,4-dienoate
CID 88913396
2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
CID 174905541
λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625

Frequently Asked Questions

What is the IUPAC name of (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid (CID 168943450) is (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid is C=C(Br)/C=C(\C(=C)OC)C(=O)O.
What is the InChIKey of (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid?
The InChIKey is IYKIXCJJPURBCX-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-5(9)4-7(8(10)11)6(2)12-3/h4H,1-2H2,3H3,(H,10,11)/b7-4+.
What are the key properties of (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid?
(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid has a molecular weight of 233.06 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 168943450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).