2-oxo-4-prop-2-enoxybutanal

C7H10O3 — CID 142662076

IUPAC2-oxo-4-prop-2-enoxybutanal
SMILESC=CCOCCC(=O)C=O
InChIInChI=1S/C7H10O3/c1-2-4-10-5-3-7(9)6-8/h2,6H,1,3-5H2
InChIKeyCRCYECNPDCWILU-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.35
Rot. Bonds6

About 2-oxo-4-prop-2-enoxybutanal

2-oxo-4-prop-2-enoxybutanal (PubChem CID 142662076) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-oxo-4-prop-2-enoxybutanal.

Molecular Properties

Compound Name2-oxo-4-prop-2-enoxybutanal
PubChem CID142662076
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2-oxo-4-prop-2-enoxybutanal
SMILESC=CCOCCC(=O)C=O
InChIInChI=1S/C7H10O3/c1-2-4-10-5-3-7(9)6-8/h2,6H,1,3-5H2
InChIKeyCRCYECNPDCWILU-UHFFFAOYSA-N
XLogP0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-prop-2-enoxybutanal?
The IUPAC name of 2-oxo-4-prop-2-enoxybutanal (CID 142662076) is 2-oxo-4-prop-2-enoxybutanal.
What is the SMILES notation for 2-oxo-4-prop-2-enoxybutanal?
The canonical SMILES for 2-oxo-4-prop-2-enoxybutanal is C=CCOCCC(=O)C=O.
What is the InChIKey of 2-oxo-4-prop-2-enoxybutanal?
The InChIKey is CRCYECNPDCWILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-4-10-5-3-7(9)6-8/h2,6H,1,3-5H2.
What are the key properties of 2-oxo-4-prop-2-enoxybutanal?
2-oxo-4-prop-2-enoxybutanal has a molecular weight of 142.15 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-prop-2-enoxybutanal is sourced from PubChem (CID 142662076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).