4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde

C8H10O4 — CID 174502297

IUPAC4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde
SMILESCC=CC(=O)C1COC(C=O)O1
InChIInChI=1S/C8H10O4/c1-2-3-6(10)7-5-11-8(4-9)12-7/h2-4,7-8H,5H2,1H3
InChIKeyISQTVHFGVIOGGN-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.07
Rot. Bonds3

About 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde

4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde (PubChem CID 174502297) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

Compound Name4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde
PubChem CID174502297
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde
SMILESCC=CC(=O)C1COC(C=O)O1
InChIInChI=1S/C8H10O4/c1-2-3-6(10)7-5-11-8(4-9)12-7/h2-4,7-8H,5H2,1H3
InChIKeyISQTVHFGVIOGGN-UHFFFAOYSA-N
XLogP0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde?
The IUPAC name of 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde (CID 174502297) is 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde.
What is the SMILES notation for 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde?
The canonical SMILES for 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde is CC=CC(=O)C1COC(C=O)O1.
What is the InChIKey of 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde?
The InChIKey is ISQTVHFGVIOGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-3-6(10)7-5-11-8(4-9)12-7/h2-4,7-8H,5H2,1H3.
What are the key properties of 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde?
4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde has a molecular weight of 170.16 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoyl-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 174502297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).