2-ethenyl-3-formylpent-4-enoic acid

C8H10O3 — CID 173159497

IUPAC2-ethenyl-3-formylpent-4-enoic acid
SMILESC=CC(C=O)C(C=C)C(=O)O
InChIInChI=1S/C8H10O3/c1-3-6(5-9)7(4-2)8(10)11/h3-7H,1-2H2,(H,10,11)
InChIKeyIPYHUZSMMLLWGD-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.87
Rot. Bonds5

About 2-ethenyl-3-formylpent-4-enoic acid

2-ethenyl-3-formylpent-4-enoic acid (PubChem CID 173159497) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-ethenyl-3-formylpent-4-enoic acid.

Molecular Properties

Compound Name2-ethenyl-3-formylpent-4-enoic acid
PubChem CID173159497
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-ethenyl-3-formylpent-4-enoic acid
SMILESC=CC(C=O)C(C=C)C(=O)O
InChIInChI=1S/C8H10O3/c1-3-6(5-9)7(4-2)8(10)11/h3-7H,1-2H2,(H,10,11)
InChIKeyIPYHUZSMMLLWGD-UHFFFAOYSA-N
XLogP0.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-formylpent-4-enoic acid?
The IUPAC name of 2-ethenyl-3-formylpent-4-enoic acid (CID 173159497) is 2-ethenyl-3-formylpent-4-enoic acid.
What is the SMILES notation for 2-ethenyl-3-formylpent-4-enoic acid?
The canonical SMILES for 2-ethenyl-3-formylpent-4-enoic acid is C=CC(C=O)C(C=C)C(=O)O.
What is the InChIKey of 2-ethenyl-3-formylpent-4-enoic acid?
The InChIKey is IPYHUZSMMLLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-6(5-9)7(4-2)8(10)11/h3-7H,1-2H2,(H,10,11).
What are the key properties of 2-ethenyl-3-formylpent-4-enoic acid?
2-ethenyl-3-formylpent-4-enoic acid has a molecular weight of 154.16 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-formylpent-4-enoic acid is sourced from PubChem (CID 173159497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).